Daily Papers

Automatic Speech Recognition (ASR) has witnessed a profound research interest. Recent breakthroughs have given ASR systems different prospects such as faithfully transcribing spoken language, which is a pivotal advancement in building conversational agents. However, there is still an imminent challenge of accurately discerning context-dependent words and phrases. In this work, we propose a novel approach for enhancing contextual recognition within ASR systems via semantic lattice processing leveraging the power of deep learning models in accurately delivering spot-on transcriptions across a wide variety of vocabularies and speaking styles. Our solution consists of using Hidden Markov Models and Gaussian Mixture Models (HMM-GMM) along with Deep Neural Networks (DNN) models integrating both language and acoustic modeling for better accuracy. We infused our network with the use of a transformer-based model to properly rescore the word lattice achieving remarkable capabilities with a palpable reduction in Word Error Rate (WER). We demonstrate the effectiveness of our proposed framework on the LibriSpeech dataset with empirical analyses.

In this work, we study the impact of Large-scale Language Models (LLM) on Automated Speech Recognition (ASR) of YouTube videos, which we use as a source for long-form ASR. We demonstrate up to 8\% relative reduction in Word Error Eate (WER) on US English (en-us) and code-switched Indian English (en-in) long-form ASR test sets and a reduction of up to 30\% relative on Salient Term Error Rate (STER) over a strong first-pass baseline that uses a maximum-entropy based language model. Improved lattice processing that results in a lattice with a proper (non-tree) digraph topology and carrying context from the 1-best hypothesis of the previous segment(s) results in significant wins in rescoring with LLMs. We also find that the gains in performance from the combination of LLMs trained on vast quantities of available data (such as C4) and conventional neural LMs is additive and significantly outperforms a strong first-pass baseline with a maximum entropy LM.

Post-training quantization (PTQ) reduces the memory footprint of LLMs by quantizing their weights to low-precision. In this work, we introduce QuIP#, a weight-only PTQ method that achieves state-of-the-art results in extreme compression regimes (le 4 bits per weight) using three novel techniques. First, QuIP# improves the incoherence processing from QuIP by using the randomized Hadamard transform, which is faster and has better theoretical properties. Second, QuIP# uses vector quantization techniques to take advantage of the ball-shaped sub-Gaussian distribution that incoherent weights possess: specifically, we introduce a set of hardware-efficient codebooks based on the highly symmetric E_8 lattice, which achieves the optimal 8-dimension unit ball packing. Third, QuIP# uses fine-tuning to improve fidelity to the original model. Our experiments show that QuIP# outperforms existing PTQ methods, enables new behaviors in PTQ scaling, and supports fast inference.

Identifying the origins of suppression of the critical current at grain boundaries of high-critical-temperature superconductors, such as cuprates and iron-based superconductors, is a crucial issue to be solved for future applications with polycrystalline materials. Although the dominant factor of current suppression might arise during material fabrication and/or processing, investigating it due to an internal phase change of the pair potential is an important issue in understanding the threshold of the critical current. In this paper, we study the Josephson current on a symmetric [001]-tilt grain boundary (GB) of a d-wave superconductor on a lattice model. In addition to the suppression of the maximum Josephson current associated with the internal phase change of the d-wave pair potential which has been predicted in continuum models, we find a unique phase interference effect due to folding of the Fermi surface in the lattice model. In particular, the resultant maximum Josephson current at low-tilting-angle regions tends to be suppressed more than that in preexisting theories. Because similar suppressions of the critical current at GBs have been reported in several experimental works, the present model can serve as a guide to clarify the complicated transport mechanism in GBs.

Morphological neural networks, or layers, can be a powerful tool to boost the progress in mathematical morphology, either on theoretical aspects such as the representation of complete lattice operators, or in the development of image processing pipelines. However, these architectures turn out to be difficult to train when they count more than a few morphological layers, at least within popular machine learning frameworks which use gradient descent based optimization algorithms. In this paper we investigate the potential and limitations of differentiation based approaches and back-propagation applied to morphological networks, in light of the non-smooth optimization concept of Bouligand derivative. We provide insights and first theoretical guidelines, in particular regarding initialization and learning rates.

Scalar quantization of large language models (LLMs) is fundamentally limited by information-theoretic bounds. While vector quantization (VQ) overcomes these limits by encoding blocks of parameters jointly, practical implementations must avoid the need for expensive lookup mechanisms or other explicit codebook storage. Lattice approaches address this through highly structured and dense packing. This paper explores the Leech lattice, which, with its optimal sphere packing and kissing configurations at 24 dimensions, is the highest dimensional lattice known with such optimal properties. To make the Leech lattice usable for LLM quantization, we extend an existing search algorithm based on the extended Golay code construction, to i) support indexing, enabling conversion to and from bitstrings without materializing the codebook, ii) allow angular search over union of Leech lattice shells, iii) propose fully-parallelisable dequantization kernel. Lastly, we provide a geometric reinterpretation of combining shape--gain quantization with GPTQ-style Hessian corrections: the standard scale-correction step of shape--gain acts as a retraction onto a product of spheres, yielding a Spherical GPTQ primarily acting on directions. We find that low-angular-distortion LLVQ reduces sensitivity to Hadamard/rotation preprocessing, and enables a strong Hadamard-free PTQ in practice. LLVQ delivers state-of-the-art LLM quantization performance, outperforming recent methods such as Quip\#, QTIP, and PVQ. The results highlight the effectiveness of high-dimensional lattices for scalable, theoretically grounded model compression.

Current analysis of additive manufactured niobium-based copper alloys relies on hand annotation due to varying contrast, noise, and image artifacts present in micrographs, slowing iteration speed in alloy development. We present a filtering and segmentation algorithm for detecting precipitates in FIB cross-section micrographs, optimized using linear genetic programming (LGP), which accounts for the various artifacts. To this end, the optimization environment uses a domain-specific language for image processing to iterate on solutions. Programs in this language are a list of image-filtering blocks with tunable parameters that sequentially process an input image, allowing for reliable generation and mutation by a genetic algorithm. Our environment produces optimized human-interpretable MATLAB code representing an image filtering pipeline. Under ideal conditions--a population size of 60 and a maximum program length of 5 blocks--our system was able to find a near-human accuracy solution with an average evaluation error of 1.8% when comparing segmentations pixel-by-pixel to a human baseline using an XOR error evaluation. Our automation work enabled faster iteration cycles and furthered exploration of the material composition and processing space: our optimized pipeline algorithm processes a 3.6 megapixel image in about 2 seconds on average. This ultimately enables convergence on strong, low-activation, precipitation hardened copper alloys for additive manufactured fusion reactor parts.

Large Language Models (LLMs) have demonstrated remarkable capabilities but typically require extensive computational resources and memory for inference. Post-training quantization (PTQ) can effectively reduce these demands by storing weights in lower bit-width formats. However, standard uniform quantization often leads to notable performance degradation, particularly in low-bit scenarios. In this work, we introduce a Grouped Lattice Vector Quantization (GLVQ) framework that assigns each group of weights a customized lattice codebook, defined by a learnable generation matrix. To address the non-differentiability of the quantization process, we adopt Babai rounding to approximate nearest-lattice-point search during training, which enables stable optimization of the generation matrices. Once trained, decoding reduces to a simple matrix-vector multiplication, yielding an efficient and practical quantization pipeline. Experiments on multiple benchmarks show that our approach achieves a better trade-off between model size and accuracy compared to existing post-training quantization baselines, highlighting its effectiveness in deploying large models under stringent resource constraints. Our source code is available on GitHub repository: https://github.com/xzhang9308/GLVQ.

Theoretical predictions of novel materials rely on a variety of techniques, from data-mining-based ion substitution methods to fully de novo generative models. Each approach imposes specific constraints and encounters unique challenges when extrapolating beyond the distribution of known materials to discover new ones. The foremost goal of materials generation is to produce stable, unique, and novel (S.U.N.) structures. Predicted structures that meet these criteria, however, typically result from novel chemical compositions mapped onto known structural prototypes or frameworks. We leverage this heuristic insight to present a new generative paradigm for the de novo prediction of inorganic crystalline materials constrained by their structural framework---i.e., the unit cell shapes and respective particle positions. Our method, termed OMatG-FC (Open Materials Framework-Conditional Generation), learns via a combination of discrete flow matching on the atomic species and stochastic interpolants for the volume scaling of the unit cell lattice, while fixing in-place the fractional coordinates and the unit-volume lattice vectors, dramatically reducing the dimensionality of the problem compared to unconstrained (framework-free) generation. Our method is more flexible than existing prototype-constrained methods, demonstrating capability for discovery of unseen, stable prototypes derived from known structural frameworks. We also investigate the number of unique frameworks in the MP-20 dataset, demonstrating the propensity of duplicate frameworks within the dataset and providing a framework-split version. We benchmark the performance of our model using the LeMat-GenBench suite using three ML interatomic potentials and achieve state-of-the-art S.U.N. rate below the convex hull, eschewing the need to learn atomic packings for materials discovery.

Lattices are architected metamaterials whose properties strongly depend on their geometrical design. The analogy between lattices and graphs enables the use of graph neural networks (GNNs) as a faster surrogate model compared to traditional methods such as finite element modelling. In this work, we generate a big dataset of structure-property relationships for strut-based lattices. The dataset is made available to the community which can fuel the development of methods anchored in physical principles for the fitting of fourth-order tensors. In addition, we present a higher-order GNN model trained on this dataset. The key features of the model are (i) SE(3) equivariance, and (ii) consistency with the thermodynamic law of conservation of energy. We compare the model to non-equivariant models based on a number of error metrics and demonstrate its benefits in terms of predictive performance and reduced training requirements. Finally, we demonstrate an example application of the model to an architected material design task. The methods which we developed are applicable to fourth-order tensors beyond elasticity such as piezo-optical tensor etc.

We present LATTICE, a new framework for high-fidelity 3D asset generation that bridges the quality and scalability gap between 3D and 2D generative models. While 2D image synthesis benefits from fixed spatial grids and well-established transformer architectures, 3D generation remains fundamentally more challenging due to the need to predict both spatial structure and detailed geometric surfaces from scratch. These challenges are exacerbated by the computational complexity of existing 3D representations and the lack of structured and scalable 3D asset encoding schemes. To address this, we propose VoxSet, a semi-structured representation that compresses 3D assets into a compact set of latent vectors anchored to a coarse voxel grid, enabling efficient and position-aware generation. VoxSet retains the simplicity and compression advantages of prior VecSet methods while introducing explicit structure into the latent space, allowing positional embeddings to guide generation and enabling strong token-level test-time scaling. Built upon this representation, LATTICE adopts a two-stage pipeline: first generating a sparse voxelized geometry anchor, then producing detailed geometry using a rectified flow transformer. Our method is simple at its core, but supports arbitrary resolution decoding, low-cost training, and flexible inference schemes, achieving state-of-the-art performance on various aspects, and offering a significant step toward scalable, high-quality 3D asset creation.

Attention mechanisms have revolutionized sequence learning but suffer from quadratic computational complexity. This paper introduces Lattice, a novel recurrent neural network (RNN) mechanism that leverages the inherent low-rank structure of K-V matrices to efficiently compress the cache into a fixed number of memory slots, achieving sub-quadratic complexity. We formulate this compression as an online optimization problem and derive a dynamic memory update rule based on a single gradient descent step. The resulting recurrence features a state- and input-dependent gating mechanism, offering an interpretable memory update process. The core innovation is the orthogonal update: each memory slot is updated exclusively with information orthogonal to its current state hence incorporation of only novel, non-redundant data, which minimizes the interference with previously stored information. The experimental results show that Lattice achieves the best perplexity compared to all baselines across diverse context lengths, with performance improvement becoming more pronounced as the context length increases.

A lattice quantizer approximates an arbitrary real-valued source vector with a vector taken from a specific discrete lattice. The quantization error is the difference between the source vector and the lattice vector. In a classic 1996 paper, Zamir and Feder show that the globally optimal lattice quantizer (which minimizes the mean square error) has white quantization error: for a uniformly distributed source, the covariance of the error is the identity matrix, multiplied by a positive real factor. We generalize the theorem, showing that the same property holds (i) for any lattice whose mean square error cannot be decreased by a small perturbation of the generator matrix, and (ii) for an optimal product of lattices that are themselves locally optimal in the sense of (i). We derive an upper bound on the normalized second moment (NSM) of the optimal lattice in any dimension, by proving that any lower- or upper-triangular modification to the generator matrix of a product lattice reduces the NSM. Using these tools and employing the best currently known lattice quantizers to build product lattices, we construct improved lattice quantizers in dimensions 13 to 15, 17 to 23, and 25 to 48. In some dimensions, these are the first reported lattices with normalized second moments below the best known upper bound.

Large language models (LLMs) have been widely applied but face challenges in efficient inference. While quantization methods reduce computational demands, ultra-low bit quantization with arbitrary precision is hindered by limited GPU Tensor Core support and inefficient memory management, leading to suboptimal acceleration. To address these challenges, we propose a comprehensive acceleration scheme for arbitrary precision LLMs. At its core, we introduce a novel bipolar-INT data format that facilitates parallel computing and supports symmetric quantization, effectively reducing data redundancy. Building on this, we implement an arbitrary precision matrix multiplication scheme that decomposes and recovers matrices at the bit level, enabling flexible precision while maximizing GPU Tensor Core utilization. Furthermore, we develop an efficient matrix preprocessing method that optimizes data layout for subsequent computations. Finally, we design a data recovery-oriented memory management system that strategically utilizes fast shared memory, significantly enhancing kernel execution speed and minimizing memory access latency. Experimental results demonstrate our approach's effectiveness, with up to 2.4\times speedup in matrix multiplication compared to NVIDIA's CUTLASS. When integrated into LLMs, we achieve up to 6.7\times inference acceleration. These improvements significantly enhance LLM inference efficiency, enabling broader and more responsive applications of LLMs.

Non-parametric quantization has received much attention due to its efficiency on parameters and scalability to a large codebook. In this paper, we present a unified formulation of different non-parametric quantization methods through the lens of lattice coding. The geometry of lattice codes explains the necessity of auxiliary loss terms when training auto-encoders with certain existing lookup-free quantization variants such as BSQ. As a step forward, we explore a few possible candidates, including random lattices, generalized Fibonacci lattices, and densest sphere packing lattices. Among all, we find the Leech lattice-based quantization method, which is dubbed as Spherical Leech Quantization (Λ_{24}-SQ), leads to both a simplified training recipe and an improved reconstruction-compression tradeoff thanks to its high symmetry and even distribution on the hypersphere. In image tokenization and compression tasks, this quantization approach achieves better reconstruction quality across all metrics than BSQ, the best prior art, while consuming slightly fewer bits. The improvement also extends to state-of-the-art auto-regressive image generation frameworks.

In VLSI physical design, many algorithms require the solution of difficult combinatorial optimization problems such as max/min-cut, max-flow problems etc. Due to the vast number of elements typically found in this problem domain, these problems are computationally intractable leading to the use of approximate solutions. In this work, we explore the Ising spin glass model as a solution methodology for hard combinatorial optimization problems using the general purpose GPU (GPGPU). The Ising model is a mathematical model of ferromagnetism in statistical mechanics. Ising computing finds a minimum energy state for the Ising model which essentially corresponds to the expected optimal solution of the original problem. Many combinatorial optimization problems can be mapped into the Ising model. In our work, we focus on the max-cut problem as it is relevant to many VLSI physical design problems. Our method is inspired by the observation that Ising annealing process is very amenable to fine-grain massive parallel GPU computing. We will illustrate how the natural randomness of GPU thread scheduling can be exploited during the annealing process to create random update patterns and allow better GPU resource utilization. Furthermore, the proposed GPU-based Ising computing can handle any general Ising graph with arbitrary connections, which was shown to be difficult for existing FPGA and other hardware based implementation methods. Numerical results show that the proposed GPU Ising max-cut solver can deliver more than 2000X speedup over the CPU version of the algorithm on some large examples, which shows huge performance improvement for addressing many hard optimization algorithms for practical VLSI physical design.

Materials identification and structural understanding from powder X-ray diffraction (PXRD) data is a long-standing challenge in materials science, fundamental to discovering and characterizing novel materials. A prerequisite for full structure solution is the accurate determination of the crystal lattice, including lattice parameters and crystallographic symmetries. Traditional methods for this are iterative and typically require expert input, and while existing deep learning approaches have shown promise, a robust, single-shot method for comprehensive lattice determination from experimental data remains a key goal. Here, we introduce AlphaDiffract, a deep learning framework that achieves state-of-the-art performance in predicting the crystal system, space group, and lattice parameters directly from PXRD patterns. AlphaDiffract utilizes a 1D adaptation of the ConvNeXt architecture, a modern convolutional neural network that integrates key design principles from transformers, coupled with dedicated prediction heads for each crystallographic property. The model is trained on the largest-to-date physics-based dataset of over 31 million simulated diffraction patterns, generated by augmenting 312,267 curated structures from the ICSD and Materials Project databases. Crucially, it demonstrates strong generalization to experimental data, achieving 81.7% crystal system accuracy and 66.2% space group accuracy on the RRUFF dataset while additionally predicting all six lattice parameters. By providing a unified model for rapid and accurate lattice determination from PXRD data, AlphaDiffract represents a significant step forward in leveraging deep learning for high-throughput materials discovery.

We propose using Normalizing Flows as a trainable kernel within the molecular dynamics update of Hamiltonian Monte Carlo (HMC). By learning (invertible) transformations that simplify our dynamics, we can outperform traditional methods at generating independent configurations. We show that, using a carefully constructed network architecture, our approach can be easily scaled to large lattice volumes with minimal retraining effort. The source code for our implementation is publicly available online at https://github.com/nftqcd/fthmc.

Statistics of grain sizes and orientations in metals correlate to the material's mechanical properties. Reproducing representative volume elements for further analysis of deformation and failure in metals, like 316L stainless steel, is particularly important due to their wide use in manufacturing goods today. Two approaches, initially created for video games, were considered for the procedural generation of representative grain microstructures. The first is the Wave Function Collapse (WFC) algorithm, and the second is constraint propagation and probabilistic inference through Markov Junior, a free and open-source software. This study aimed to investigate these two algorithms' effectiveness in using reference electron backscatter diffraction (EBSD) maps and recreating a statistically similar one that could be used in further research. It utilized two stainless steel EBSD maps as references to test both algorithms. First, the WFC algorithm was too constricting and, thus, incapable of producing images that resembled EBSDs. The second, MarkovJunior, was much more effective in creating a Voronoi tessellation that could be used to create an EBSD map in Python. When comparing the results between the reference and the generated EBSD, we discovered that the orientation and volume fractions were extremely similar. With the study, it was concluded that MarkovJunior is an effective machine learning tool that can reproduce representative grain microstructures.

Algorithms based on normalizing flows are emerging as promising machine learning approaches to sampling complicated probability distributions in a way that can be made asymptotically exact. In the context of lattice field theory, proof-of-principle studies have demonstrated the effectiveness of this approach for scalar theories, gauge theories, and statistical systems. This work develops approaches that enable flow-based sampling of theories with dynamical fermions, which is necessary for the technique to be applied to lattice field theory studies of the Standard Model of particle physics and many condensed matter systems. As a practical demonstration, these methods are applied to the sampling of field configurations for a two-dimensional theory of massless staggered fermions coupled to a scalar field via a Yukawa interaction.

Recurrent neural networks (RNNs) are central to sequence modeling tasks, yet their high computational complexity poses challenges for scalability and real-time deployment. Traditional pruning techniques, predominantly based on weight magnitudes, often overlook the intrinsic structural properties of these networks. We introduce a novel framework that models RNNs as partially ordered sets (posets) and constructs corresponding dependency lattices. By identifying meet irreducible neurons, our lattice-based pruning algorithm selectively retains critical connections while eliminating redundant ones. The method is implemented using both binary and continuous-valued adjacency matrices to capture different aspects of network connectivity. Evaluated on the MNIST dataset, our approach exhibits a clear trade-off between sparsity and classification accuracy. Moderate pruning maintains accuracy above 98%, while aggressive pruning achieves higher sparsity with only a modest performance decline. Unlike conventional magnitude-based pruning, our method leverages the structural organization of RNNs, resulting in more effective preservation of functional connectivity and improved efficiency in multilayer networks with top-down feedback. The proposed lattice-based pruning framework offers a rigorous and scalable approach for reducing RNN complexity while sustaining robust performance, paving the way for more efficient hierarchical models in both machine learning and computational neuroscience.

Leech-lattice vector quantization holds the strongest reported 2-bit quality under its own evaluation protocol. Its kernel decodes one shell; we found no implementation of the multi-shell decoder the rate requires. This paper supplies one and measures its serving cost for decode-phase GEMV at batch 1. First, a serving path for the full 301-class codebook: an offline expansion into GPU layouts and a fused dequantize-plus-matvec kernel reading them without warp divergence, verified against f64. Second, the in-VRAM rate is a design axis distinct from the on-disk rate. Four bit-exact layouts timed in one process show binary bit planes beating one-hot masks on size and speed at constant bandwidth (4.80 bits per weight, 2.15x FP16). Below 4.3 bits a second, irregular stream enters; at 3.6 the decode stops being shifts and masks. Third, deployed four-bit (AWQ) and two-bit (QTIP) GEMV kernels run in the same process. The trellis kernel reads 2.40x fewer bytes than our served layout and runs 2.27x faster at near-equal fractions of their byte bounds: the time gap tracks the traffic gap, the price of unfolding a codebook too large for a lookup table. Fourth, the validity envelope: the trellis kernel outruns our no-weights control, so our launch geometry sets that floor, and on a second memory hierarchy every lattice arm falls below FP16. With the output head held identical across arms, the kernel-and-format path gains 1.11x, 1.29x and 1.41x end to end at 4B, 8B and 14B; with an int8 output head the served 4B reaches 87.0 tok/s in 2.60 GB. The quality cost, 1.38x perplexity and 14.7 MMLU points at 4B, shrinks across the three sizes measured.

Crystalline materials are a fundamental component in next-generation technologies, yet modeling their distribution presents unique computational challenges. Of the plausible arrangements of atoms in a periodic lattice only a vanishingly small percentage are thermodynamically stable, which is a key indicator of the materials that can be experimentally realized. Two fundamental tasks in this area are to (a) predict the stable crystal structure of a known composition of elements and (b) propose novel compositions along with their stable structures. We present FlowMM, a pair of generative models that achieve state-of-the-art performance on both tasks while being more efficient and more flexible than competing methods. We generalize Riemannian Flow Matching to suit the symmetries inherent to crystals: translation, rotation, permutation, and periodic boundary conditions. Our framework enables the freedom to choose the flow base distributions, drastically simplifying the problem of learning crystal structures compared with diffusion models. In addition to standard benchmarks, we validate FlowMM's generated structures with quantum chemistry calculations, demonstrating that it is about 3x more efficient, in terms of integration steps, at finding stable materials compared to previous open methods.

Recent works on compression of large language models (LLM) using quantization considered reparameterizing the architecture such that weights are distributed on the sphere. This demonstratively improves the ability to quantize by increasing the mathematical notion of coherence, resulting in fewer weight outliers without affecting the network output. In this work, we aim to further exploit this spherical geometry of the weights when performing quantization by considering Pyramid Vector Quantization (PVQ) for large language models. Arranging points evenly on the sphere is notoriously difficult, especially in high dimensions, and in case approximate solutions exists, representing points explicitly in a codebook is typically not feasible due to its additional memory cost. Instead, PVQ uses a fixed integer lattice on the sphere by projecting points onto the 1-sphere, which allows for efficient encoding and decoding without requiring an explicit codebook in memory. To obtain a practical algorithm, we propose to combine PVQ with scale quantization for which we derive theoretically optimal quantizations, under empirically verified assumptions. Further, we extend pyramid vector quantization to use Hessian information to minimize quantization error under expected feature activations, instead of only relying on weight magnitudes. Experimentally, we achieves state-of-the-art quantization performance with pareto-optimal trade-off between performance and bits per weight and bits per activation, compared to compared methods. On weight-only, we find that we can quantize a Llama-3 70B model to 3.25 bits per weight and retain 98\% accuracy on downstream tasks.

In this paper, we present a simple optimization-based preprocessing technique called Weight Magnitude Reduction (MagR) to improve the performance of post-training quantization. For each linear layer, we adjust the pre-trained floating-point weights by solving an ell_infty-regularized optimization problem. This process greatly diminishes the maximum magnitude of the weights and smooths out outliers, while preserving the layer's output. The preprocessed weights are centered more towards zero, which facilitates the subsequent quantization process. To implement MagR, we address the ell_infty-regularization by employing an efficient proximal gradient descent algorithm. Unlike existing preprocessing methods that involve linear transformations and subsequent post-processing steps, which can introduce significant overhead at inference time, MagR functions as a non-linear transformation, eliminating the need for any additional post-processing. This ensures that MagR introduces no overhead whatsoever during inference. Our experiments demonstrate that MagR achieves state-of-the-art performance on the Llama family of models. For example, we achieve a Wikitext2 perplexity of 5.95 on the LLaMA2-70B model for per-channel INT2 weight quantization without incurring any inference overhead.

This paper exposes the ergodic ceiling and thermodynamic inefficiency of current deep learning, which converges to a statistical average of historic human knowledge. True semantic novelty requires a path-dependent, spatiotemporally bounded observer (a Data LifeCone) to inject non-ergodic insight, achieving KL divergence and avoiding manifold lock-in. AI Safety must recognise that a mature Artificial Superintelligence (ASI) would regard human-AI symbiosis as a thermodynamic necessity to avoid model collapse. We therefore propose hard physical containment via a digital physics sandbox powered by a Holographic E8 Projection Engine to verify models against real-world constraints. Spacetime is modeled as an information substrate of nested face-centered cubic (FCC) lattices of oscillating Planck-scale spheres maximizing local information and entropy density. Cut-and-project methods from the E8 root lattice produce a quasi-crystalline geometry where tetrahedral voids support SU chiral structure and elastic-shear eigenvalues generate candidate mass spectra. Rest mass is treated as discrete, integer microstate counts on local holographic boundaries (Bekenstein bound), replacing floating-point approximations with strict integer arithmetic to provide an information-theoretic definition of matter. Stable particles emerge as recurring lattice dislocations, and continuum recovery proceeds via variational renormalisation-group flows and Fourier Neural Operators that learn continuous spectral operators to recover the Schrödinger equation as an emergent statistical description. Crucially, these top-down topological constraints offer a mechanism for "NP-to-P" complexity collapse: by restricting an algorithm's proposal space to physically conserved causal trajectories, the sandbox prunes the combinatorial tree to deterministic, polynomial-time paths.

We present FreeBird, an extensible Julia-based platform for computational studies of phase equilibria at generic interfaces. The package supports a range of system configurations, from atomistic solid surfaces to coarse-grained lattice-gas models, with energies evaluated using classical interatomic potentials or lattice Hamiltonians. Both atomistic and lattice systems accommodate single- or multi-component mixtures with flexibly definable surface and lattice geometries. Implemented sampling algorithms include nested sampling, Wang-Landau sampling, Metropolis Monte Carlo, and, for tractable lattice systems, exact enumeration. Leveraging Julia's type hierarchies and multiple dispatch, FreeBird provides a modular interface that allows seamless integration of system definitions, energy evaluators, and sampling schemes. Designed for flexibility, extensibility, and performance, FreeBird offers a versatile framework for exploring the thermodynamics of interfacial phenomena.

Speculative decoding (SD) is a widely used approach for accelerating decode-heavy LLM inference workloads. While online inference workloads are highly dynamic, existing SD systems are rigid and take a coarse-grained approach to SD management. They typically set the speculative token length for an entire batch and serialize the execution of the draft and verification phases. Consequently, these systems fall short at adapting to volatile online inference traffic. Under low load, they exhibit prolonged latency because the draft phase blocks the verification phase for the entire batch, leaving GPU computing resources underutilized. Conversely, under high load, they waste computation on rejected tokens during the verification phase, overloading GPU resources. We introduce FASER, a novel system that features fine-grained SD phase management. First, FASER minimizes computational waste by dynamically adjusting the speculative length for each request within a continuous batch and by performing early pruning of rejected tokens inside the verification phase. Second, FASER breaks the verification phase into frontiers, or chunks, to overlap them with the draft phase. This overlap is achieved via fine-grained spatial multiplexing with minimal resource interference. Our FASER prototype in vLLM improves throughput by up to 53% and reduces latency by up to 1.92times compared to state-of-the-art systems.

Quantizing the weights of large language models (LLMs) from 16-bit to lower bitwidth is the de facto approach to deploy massive transformers onto more affordable accelerators. GPTQ emerged as one of the standard methods for one-shot post-training quantization at LLM scale. Yet, its inner workings are described as a sequence of ad-hoc algebraic updates that obscure any geometric meaning or worst-case guarantees. In this work, we show that, when executed back-to-front (from the last to first dimension) for a linear layer, GPTQ is mathematically identical to Babai's nearest plane algorithm for the classical closest vector problem (CVP) on a lattice defined by the Hessian matrix of the layer's inputs. This equivalence is based on a sophisticated mathematical argument, and has two analytical consequences: (i) the GPTQ error propagation step gains an intuitive geometric interpretation; (ii) GPTQ inherits the error upper bound of Babai's algorithm under the no-clipping condition. Taken together, these results place GPTQ on firm theoretical footing and open the door to importing decades of progress in lattice algorithms towards the design of future quantization algorithms for billion-parameter models.

We present a new lattice QCD calculation of the leading order hadronic vacuum polarization (LO-HVP) contribution to the muon anomalous magnetic moment a_μ. We reduce uncertainties compared to our earlier computation arXiv:2002.12347 by a factor of 1.6. We perform simulations on finer lattices allowing for an even more accurate continuum extrapolation. We also include a small, long-distance contribution obtained using input from experiments in a low-energy regime where they all agree. Combined with other standard model contributions our result, a_μ^{LO-HVP}=715.1(2.5)(2.3)[3.4] times 10^{-10}, leads to a prediction that differs from the recent measurement of a_μ by only 0.5 standard deviations. This provides a remarkable validation of the standard model to 11 digits.

There is great potential to apply machine learning in the area of numerical lattice quantum field theory, but full exploitation of that potential will require new strategies. In this white paper for the Snowmass community planning process, we discuss the unique requirements of machine learning for lattice quantum field theory research and outline what is needed to enable exploration and deployment of this approach in the future.

The demand for inference on extremely large scale LLMs has seen enormous growth in the recent months. It made evident the colossal shortage of dedicated hardware capable of efficient and fast processing of the involved compute and memory movement. The problem is aggravated by the exploding raise in the lengths of the sequences being processed, since those require efficient on-chip storage of the KV-cache of size proportional to the sequence length. To make the required compute feasible and fit the involved data into available memory, numerous quantization techniques have been proposed that allow accurate quantization for both weights and activations. One of the main recent breakthroughs in this direction was introduction of the family of Block Floating Point (BFP) formats characterized by a block of mantissas with a shared scale factor. These enable memory- power-, and compute- efficient hardware support of the tensor operations and provide extremely good quantization accuracy. The main issues preventing widespread application of block formats is caused by the presence of outliers in weights and activations since those affect the accuracy of the other values in the same block. In this paper, we focus on the most critical problem of limited KV-cache storage. We propose a novel approach enabling usage of low precision BFP formats without compromising the resulting model accuracy. We exploit the common channel-wise patterns exhibited by the outliers to rearrange them in such a way, that their quantization quality is significantly improved. The methodology yields 2x savings in the memory footprint without significant degradation of the model's accuracy. Importantly, the rearrangement of channels happens at the compile time and thus has no impact on the inference latency.

Network binarization emerges as one of the most promising compression approaches offering extraordinary computation and memory savings by minimizing the bit-width. However, recent research has shown that applying existing binarization algorithms to diverse tasks, architectures, and hardware in realistic scenarios is still not straightforward. Common challenges of binarization, such as accuracy degradation and efficiency limitation, suggest that its attributes are not fully understood. To close this gap, we present BiBench, a rigorously designed benchmark with in-depth analysis for network binarization. We first carefully scrutinize the requirements of binarization in the actual production and define evaluation tracks and metrics for a comprehensive and fair investigation. Then, we evaluate and analyze a series of milestone binarization algorithms that function at the operator level and with extensive influence. Our benchmark reveals that 1) the binarized operator has a crucial impact on the performance and deployability of binarized networks; 2) the accuracy of binarization varies significantly across different learning tasks and neural architectures; 3) binarization has demonstrated promising efficiency potential on edge devices despite the limited hardware support. The results and analysis also lead to a promising paradigm for accurate and efficient binarization. We believe that BiBench will contribute to the broader adoption of binarization and serve as a foundation for future research. The code for our BiBench is released https://github.com/htqin/BiBench .

In this paper we introduce learnable lattice vector quantization and demonstrate its effectiveness for learning discrete representations. Our method, termed LL-VQ-VAE, replaces the vector quantization layer in VQ-VAE with lattice-based discretization. The learnable lattice imposes a structure over all discrete embeddings, acting as a deterrent against codebook collapse, leading to high codebook utilization. Compared to VQ-VAE, our method obtains lower reconstruction errors under the same training conditions, trains in a fraction of the time, and with a constant number of parameters (equal to the embedding dimension D), making it a very scalable approach. We demonstrate these results on the FFHQ-1024 dataset and include FashionMNIST and Celeb-A.

In addressing the challenge of Crystal Structure Prediction (CSP), symmetry-aware deep learning models, particularly diffusion models, have been extensively studied, which treat CSP as a conditional generation task. However, ensuring permutation, rotation, and periodic translation equivariance during diffusion process remains incompletely addressed. In this work, we propose EquiCSP, a novel equivariant diffusion-based generative model. We not only address the overlooked issue of lattice permutation equivariance in existing models, but also develop a unique noising algorithm that rigorously maintains periodic translation equivariance throughout both training and inference processes. Our experiments indicate that EquiCSP significantly surpasses existing models in terms of generating accurate structures and demonstrates faster convergence during the training process.

FP4 training promises substantial reductions in memory and computation cost for LLM pretraining, yet current FP4 hardware paths and recipes, including NVIDIA Blackwell/Rubin-class systems and AMD MI350-series GPUs, remain centered on E2M1 data elements. In this study, we identify a fundamental limitation of that choice: non-uniform formats such as E2M1 inherently suffer from Shrinkage Bias, a systematic negative rounding error caused by the geometric asymmetry of their representable bins. We show that this bias accumulates multiplicatively across layers and is amplified by the Random Hadamard Transform (RHT), providing a unified explanation for the training instability observed in existing E2M1-based FP4 recipes. In contrast, uniform grids (E1M2/INT4) bypass this grid-geometry error and better convert the improved bucket utilization from RHT into higher quantization quality. Based on this finding, we propose UFP4, a uniform 4-bit training recipe that applies RHT to all three training GEMMs while restricting stochastic rounding to dY alone. On Dense 1.5B, MoE 7.9B, and MoE 124B long-run pretraining, UFP4 consistently achieves lower BF16-relative loss degradation than strong E2M1-based baselines, supported by scaling-law analysis and ablation studies. Our results suggest that future accelerators should support E1M2/INT4-style uniform 4-bit grids as first-class training primitives alongside E2M1.

Tensor accelerators have gained popularity because they provide a cheap and efficient solution for speeding up computational-expensive tasks in Deep Learning and, more recently, in other Scientific Computing applications. However, since their features are specifically designed for tensor algebra (typically dense matrix-product), it is commonly assumed that they are not suitable for applications with sparse data. To challenge this viewpoint, we discuss methods and present solutions for accelerating sparse matrix multiplication on such architectures. In particular, we present a 1-dimensional blocking algorithm with theoretical guarantees on the density, which builds dense blocks from arbitrary sparse matrices. Experimental results show that, even for unstructured and highly-sparse matrices, our block-based solution which exploits Nvidia Tensor Cores is faster than its sparse counterpart. We observed significant speed-ups of up to two orders of magnitude on real-world sparse matrices.

Crystal structures are characterized by atomic bases within a primitive unit cell that repeats along a regular lattice throughout 3D space. The periodic and infinite nature of crystals poses unique challenges for geometric graph representation learning. Specifically, constructing graphs that effectively capture the complete geometric information of crystals and handle chiral crystals remains an unsolved and challenging problem. In this paper, we introduce a novel approach that utilizes the periodic patterns of unit cells to establish the lattice-based representation for each atom, enabling efficient and expressive graph representations of crystals. Furthermore, we propose ComFormer, a SE(3) transformer designed specifically for crystalline materials. ComFormer includes two variants; namely, iComFormer that employs invariant geometric descriptors of Euclidean distances and angles, and eComFormer that utilizes equivariant vector representations. Experimental results demonstrate the state-of-the-art predictive accuracy of ComFormer variants on various tasks across three widely-used crystal benchmarks. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).

Extensive compute and memory requirements limit the deployment of large language models (LLMs) on any hardware. Compression methods, such as pruning, can reduce model size, which in turn reduces resource requirements. State-of-the-art pruning is based on coarse-grained methods. They are time-consuming and inherently remove critical model parameters, adversely impacting the quality of the pruned model. This paper introduces projection pruning, a novel fine-grained method for pruning LLMs. In addition, LLM projection pruning is enhanced by a new approach we refer to as composite projection pruning - the synergistic combination of unstructured pruning that retains accuracy and structured pruning that reduces model size. We develop Mosaic, a novel system to create and deploy pruned LLMs using composite projection pruning. Mosaic is evaluated using a range of performance and quality metrics on multiple hardware platforms, LLMs, and datasets. Mosaic is 7.19x faster in producing models than existing approaches. Mosaic models achieve up to 84.2% lower perplexity and 31.4% higher accuracy than models obtained from coarse-grained pruning. Up to 67% faster inference and 68% lower GPU memory use is noted for Mosaic models.

Adaptive rounding methods such as GPTQ, or equivalently Babai's nearest plane algorithm, round a real matrix to integers under a quadratic metric. They process the entries in a fixed order, one at a time, propagating each rounding error to the entries not yet processed through a triangular feedback matrix. We study the two-sided version of this task, in which fixed nonsingular basis matrices act on both the left and the right of the residual; the familiar one-sided case is the special case of an identity right basis. Vectorizing the matrix turns the two-sided objective into a quadratic metric whose Gram matrix is a Kronecker product, so the one-dimensional algorithm applies verbatim, but takes quartic time in the matrix dimension. We present GPTQ-2D, which produces the identical rounded matrix in cubic time. It rounds the entries anti-diagonal by anti-diagonal; entries on the same anti-diagonal are independent and are rounded in parallel.

Inverse design of solid-state materials with desired properties represents a formidable challenge in materials science. Although recent generative models have demonstrated potential, their adoption has been hindered by limitations such as inefficiency, architectural constraints and restricted open-source availability. The representation of crystal structures using the SLICES (Simplified Line-Input Crystal-Encoding System) notation as a string of characters enables the use of state-of-the-art natural language processing models, such as Transformers, for crystal design. Drawing inspiration from the success of GPT models in generating coherent text, we trained a generative Transformer on the next-token prediction task to generate solid-state materials with targeted properties. We demonstrate MatterGPT's capability to generate de novo crystal structures with targeted single properties, including both lattice-insensitive (formation energy) and lattice-sensitive (band gap) properties. Furthermore, we extend MatterGPT to simultaneously target multiple properties, addressing the complex challenge of multi-objective inverse design of crystals. Our approach showcases high validity, uniqueness, and novelty in generated structures, as well as the ability to generate materials with properties beyond the training data distribution. This work represents a significant step forward in computational materials discovery, offering a powerful and open tool for designing materials with tailored properties for various applications in energy, electronics, and beyond.

Mixed-precision quantization is a promising approach for compressing large language models under tight memory budgets. However, existing mixed-precision methods typically suffer from one of two limitations: they either rely on expensive discrete optimization to determine precision allocation, or introduce hardware inefficiencies due to irregular memory layouts. We propose SFMP, a search-free and hardware-friendly mixed-precision quantization framework for large language models. The framework is built upon four novel ideas: Fractional bit-width, which extends integer bit-width for weight matrix to fractional value and transforms discrete precision allocation as a continuous problem; 2)Block-wise mixed-precision, enabling fine-grained precision within weight matrices while remaining hardware-friendly; 3)Row-column weight reordering, which aggregates salient weights via row and column reordering, incurring only a small activation reordering overhead during inference; 4)Unified GEMM kernel, which supports mixed-precision GEMM at arbitrary average bit-width. Extensive experiments demonstrate that SFMP outperforms state-of-the-art layer-wise mixed-precision methods under the same memory constraints, while significantly reducing quantization cost and improving inference efficiency. Code is available at https://github.com/Nkniexin/SFMP

The discovery of new materials is essential for enabling technological advancements. Computational approaches for predicting novel materials must effectively learn the manifold of stable crystal structures within an infinite design space. We introduce Open Materials Generation (OMatG), a unifying framework for the generative design and discovery of inorganic crystalline materials. OMatG employs stochastic interpolants (SI) to bridge an arbitrary base distribution to the target distribution of inorganic crystals via a broad class of tunable stochastic processes, encompassing both diffusion models and flow matching as special cases. In this work, we adapt the SI framework by integrating an equivariant graph representation of crystal structures and extending it to account for periodic boundary conditions in unit cell representations. Additionally, we couple the SI flow over spatial coordinates and lattice vectors with discrete flow matching for atomic species. We benchmark OMatG's performance on two tasks: Crystal Structure Prediction (CSP) for specified compositions, and 'de novo' generation (DNG) aimed at discovering stable, novel, and unique structures. In our ground-up implementation of OMatG, we refine and extend both CSP and DNG metrics compared to previous works. OMatG establishes a new state of the art in generative modeling for materials discovery, outperforming purely flow-based and diffusion-based implementations. These results underscore the importance of designing flexible deep learning frameworks to accelerate progress in materials science. The OMatG code is available at https://github.com/FERMat-ML/OMatG.

Organic molecular crystals underpin technologies ranging from pharmaceuticals to organic electronics, yet predicting solid-state packing of molecules remains challenging because candidate generation is combinatorial and stability is only resolved after costly energy evaluations. Here we introduce PackFlow, a flow matching framework for molecular crystal structure prediction (CSP) that generates heavy-atom crystal proposals by jointly sampling Cartesian coordinates and unit-cell lattice parameters given a molecular graph. This lattice-aware generation interfaces directly with downstream relaxation and lattice-energy ranking, positioning PackFlow as a scalable proposal engine within standard CSP pipelines. To explicitly steer generation toward physically favourable regions, we propose physics alignment, a reinforcement learning post-training stage that uses machine-learned interatomic potential energies and forces as stability proxies. Physics alignment improves physical validity without altering inference-time sampling. We validate PackFlow's performance against heuristic baselines through two distinct evaluations. First, on a broad unseen set of molecular systems, we demonstrate superior candidate generation capability, with proposals exhibiting greater structural similarity to experimental polymorphs. Second, we assess the full end-to-end workflow on two unseen CSP blind-test case studies, including relaxation and lattice-energy analysis. In both settings, PackFlow outperforms heuristics-based methods by concentrating probability mass in low-energy basins, yielding candidates that relax into lower-energy minima and offering a practical route to amortize the relax-and-rank bottleneck.

The presence of gas pores in metal feedstock powder for additive manufacturing greatly affects the final AM product. Since current porosity analysis often involves lengthy X-ray computed tomography (XCT) scans with a full rotation around the sample, motivation exists to explore methods that allow for high throughput -- possibly enabling in-line porosity analysis during manufacturing. Through labelling pore pixels on single 2D radiographs of powders, this work seeks to simulate such future efficient setups. High segmentation accuracy is achieved by combining a model of X-ray attenuation through particles with a variant of the widely applied UNet architecture; notably, F1-score increases by 11.4% compared to the baseline UNet. The proposed pore segmentation is enabled by: 1) pretraining on synthetic data, 2) making tight particle cutouts, and 3) subtracting an ideal particle without pores generated from a distance map inspired by Lambert-Beers law. This paper explores four image processing methods, where the fastest (yet still unoptimized) segments a particle in mean 0.014s time with F1-score 0.78, and the most accurate in 0.291s with F1-score 0.87. Due to their scalable nature, these strategies can be involved in making high throughput porosity analysis of metal feedstock powder for additive manufacturing.

We present the quark weak-mixing component of a Froggatt--Nielsen program, with one flavon and three messengers, in which a single hierarchy parameter B (with εequiv 1/B) and a rational-exponent ``B-lattice'' organize fermion Yukawa textures. Building on companion mass-fit work, we translate the lattice into sharp predictions for quark mixing. The four-magnitude parameterization serves as a practical interface between the flavon Yukawa textures and quark weak mixing observables, yielding coefficient-free ratio tests of the lattice structure.

This paper concludes a series of studies on the polyharmonic cascade, a deep machine learning architecture theoretically derived from indifference principles and the theory of random functions. A universal initialization procedure is proposed, based on symmetric constellations in the form of hyperoctahedra with a central point. This initialization not only ensures stable training of cascades with tens and hundreds of layers (up to 500 layers without skip connections), but also radically simplifies the computations. Scalability and robustness are demonstrated on MNIST (98.3% without convolutions or augmentations), HIGGS (AUC approximately 0.885 on 11M examples), and Epsilon (AUC approximately 0.963 with 2000 features). All linear algebra is reduced to 2D operations and is efficiently executed on GPUs. A public repository and an archived snapshot are provided for full reproducibility.

Crystals are the foundation of numerous scientific and industrial applications. While various learning-based approaches have been proposed for crystal generation, existing methods seldom consider the space group constraint which is crucial in describing the geometry of crystals and closely relevant to many desirable properties. However, considering space group constraint is challenging owing to its diverse and nontrivial forms. In this paper, we reduce the space group constraint into an equivalent formulation that is more tractable to be handcrafted into the generation process. In particular, we translate the space group constraint into two parts: the basis constraint of the invariant logarithmic space of the lattice matrix and the Wyckoff position constraint of the fractional coordinates. Upon the derived constraints, we then propose DiffCSP++, a novel diffusion model that has enhanced a previous work DiffCSP by further taking space group constraint into account. Experiments on several popular datasets verify the benefit of the involvement of the space group constraint, and show that our DiffCSP++ achieves promising performance on crystal structure prediction, ab initio crystal generation and controllable generation with customized space groups.

Weight compression helps large neural networks fit deployment memory budgets, but common fixed-width formats offer only coarse storage choices. Entropy coding supports finer rates, yet the achieved size depends on the quantized weight distribution and coding overhead. Exploiting this flexibility requires accurate rate selection and efficient weight reconstruction for inference. We present EntroPack, an entropy-coded weight compressor that supports arbitrary target bitrates without activation calibration or fine-tuning. It combines row-normalized E_8 lattice quantization with a conditional probability model of lattice coordinates. Sampled storage estimates select the quantization resolution without repeated full-stream encoding. The final coordinates are entropy-coded in independently decodable tiles, enabling fast, fused symbol decoding and numerical weight reconstruction on the GPU. EntroPack supports floating-point and integer weight containers, such as BF16, FP16, FP8, and INT8, with storage bitrate controlled independently of numerical precision. Online decoding adds latency that grows with weight count, making the method well suited to compute-intensive workloads such as diffusion denoising and Transformer prefill. Experiments demonstrate fast encoding and modest inference overhead in these settings. When compressing the linear-layer weights of the image generator Z-Image-Turbo, EntroPack achieves substantially lower weight and denoiser output errors than fixed-width formats at comparable storage rates, with modest denoising-step overhead. Targeting 4 bits per parameter, it achieves lower weight and denoiser output errors than NF4, including about 24% lower relative L_2 weight error, with less storage. Source code is available at https://github.com/modelscope/entropack.

Bessel functions are critical in scientific computing for applications such as machine learning, protein structure modeling, and robotics. However, currently, available routines lack precision or fail for certain input ranges, such as when the order v is large, and GPU-specific implementations are limited. We address the precision limitations of current numerical implementations while dramatically improving the runtime. We propose two novel algorithms for computing the logarithm of modified Bessel functions of the first and second kinds by computing intermediate values on a logarithmic scale. Our algorithms are robust and never have issues with underflows or overflows while having relative errors on the order of machine precision, even for inputs where existing libraries fail. In C++/CUDA, our algorithms have median and maximum speedups of 45x and 6150x for GPU and 17x and 3403x for CPU, respectively, over the ranges of inputs and third-party libraries tested. Compared to SciPy, the algorithms have median and maximum speedups of 77x and 300x for GPU and 35x and 98x for CPU, respectively, over the tested inputs. The ability to robustly compute a solution and the low relative errors allow us to fit von Mises-Fisher, vMF, distributions to high-dimensional neural network features. This is, e.g., relevant for uncertainty quantification in metric learning. We obtain image feature data by processing CIFAR10 training images with the convolutional layers of a pre-trained ResNet50. We successfully fit vMF distributions to 2048-, 8192-, and 32768-dimensional image feature data using our algorithms. Our approach provides fast and accurate results while existing implementations in SciPy and mpmath fail to fit successfully. Our approach is readily implementable on GPUs, and we provide a fast open-source implementation alongside this paper.

Fine-tuning large pre-trained LLMs generally demands extensive GPU memory. Traditional first-order optimizers like SGD encounter substantial difficulties due to increased memory requirements from storing activations and gradients during both the forward and backward phases as the model size expands. Alternatively, zeroth-order (ZO) techniques can compute gradients using just forward operations, eliminating the need to store activations. Furthermore, by leveraging CPU capabilities, it's feasible to enhance both the memory and processing power available to a single GPU. We propose a novel framework, ZO2 (Zeroth-Order Offloading), for efficient zeroth-order fine-tuning of LLMs with only limited GPU memory. Our framework dynamically shifts model parameters between the CPU and GPU as required, optimizing computation flow and maximizing GPU usage by minimizing downtime. This integration of parameter adjustments with ZO's double forward operations reduces unnecessary data movement, enhancing the fine-tuning efficacy. Additionally, our framework supports an innovative low-bit precision approach in AMP mode to streamline data exchanges between the CPU and GPU. Employing this approach allows us to fine-tune extraordinarily large models, such as the OPT-175B with more than 175 billion parameters, on a mere 18GB GPU--achievements beyond the reach of traditional methods. Moreover, our framework achieves these results with almost no additional time overhead and absolutely no accuracy loss compared to standard zeroth-order methods. ZO2's code has been open-sourced in https://github.com/liangyuwang/zo2.

A major challenge in materials science is the determination of the structure of nanometer sized objects. Here we present a novel approach that uses a generative machine learning model based on diffusion processes that is trained on 45,229 known structures. The model factors both the measured diffraction pattern as well as relevant statistical priors on the unit cell of atomic cluster structures. Conditioned only on the chemical formula and the information-scarce finite-size broadened powder diffraction pattern, we find that our model, PXRDnet, can successfully solve simulated nanocrystals as small as 10 angstroms across 200 materials of varying symmetry and complexity, including structures from all seven crystal systems. We show that our model can successfully and verifiably determine structural candidates four out of five times, with average error among these candidates being only 7% (as measured by post-Rietveld refinement R-factor). Furthermore, PXRDnet is capable of solving structures from noisy diffraction patterns gathered in real-world experiments. We suggest that data driven approaches, bootstrapped from theoretical simulation, will ultimately provide a path towards determining the structure of previously unsolved nano-materials.

The most widely used method for obtaining high-quality two-dimensional materials is through mechanical exfoliation of bulk crystals. Manual identification of suitable flakes from the resulting random distribution of crystal thicknesses and sizes on a substrate is a time-consuming, tedious task. Here, we present a platform for fully automated scanning, detection, and classification of two-dimensional materials, the source code of which we make openly available. Our platform is designed to be accurate, reliable, fast, and versatile in integrating new materials, making it suitable for everyday laboratory work. The implementation allows fully automated scanning and analysis of wafers with an average inference time of 100 ms for images of 2.3 Mpixels. The developed detection algorithm is based on a combination of the flakes' optical contrast toward the substrate and their geometric shape. We demonstrate that it is able to detect the majority of exfoliated flakes of various materials, with an average recall (AR50) between 67% and 89%. We also show that the algorithm can be trained with as few as five flakes of a given material, which we demonstrate for the examples of few-layer graphene, WSe_2, MoSe_2, CrI_3, 1T-TaS_2 and hexagonal BN. Our platform has been tested over a two-year period, during which more than 10^6 images of multiple different materials were acquired by over 30 individual researchers.

Crystal structure generation is a foundational challenge in materials discovery, particularly in designing functional inorganic crystalline materials with desired properties. Most existing diffusion-based generative models for crystals rely on complex, hand-crafted priors and modular architectures to separately model atom types, atomic positions, and lattice parameters. These methods often require customized diffusion processes and conditional denoising, which can introduce additional model complexities and inconsistencies. Here we introduce DiffCrysGen, a fully data-driven, score-based diffusion model that jointly learns the distribution of all structural components in crystalline materials. With crystal structure representation as unified 2D matrices, DiffCrysGen bypasses the need for task-specific priors or decoupled modules, enabling end-to-end generation of atom types, fractional coordinates, and lattice parameters within a single framework. Our model learns crystallographic symmetry and chemical validity directly from large-scale datasets, allowing it to scale to complex materials discovery tasks. As a demonstration, we applied DiffCrysGen to the design of rare-earth-free magnetic materials with high saturation magnetization, showing its effectiveness in generating stable, diverse, and property-aligned candidates for sustainable magnet applications.

We present Onesweep, a least-significant digit (LSD) radix sorting algorithm for large GPU sorting problems residing in global memory. Our parallel algorithm employs a method of single-pass prefix sum that only requires ~2n global read/write operations for each digit-binning iteration. This exhibits a significant reduction in last-level memory traffic versus contemporary GPU radix sorting implementations, where each iteration of digit binning requires two passes through the dataset totaling ~3n global memory operations. On the NVIDIA A100 GPU, our approach achieves 29.4 GKey/s when sorting 256M random 32-bit keys. Compared to CUB, the current state-of-the-art GPU LSD radix sort, our approach provides a speedup of ~1.5x. For 32-bit keys with varied distributions, our approach provides more consistent performance compared to HRS, the current state-of-the-art GPU MSD radix sort, and outperforms it in almost all cases.

Linear attention is an efficient attention mechanism that has recently emerged as a promising alternative to conventional softmax attention. With its ability to process tokens in linear computational complexities, linear attention, in theory, can handle sequences of unlimited length without sacrificing speed, i.e., maintaining a constant training speed for various sequence lengths with a fixed memory consumption. However, due to the issue with cumulative summation (cumsum), current linear attention algorithms cannot demonstrate their theoretical advantage in a causal setting. In this paper, we present Lightning Attention-2, the first linear attention implementation that enables linear attention to realize its theoretical computational benefits. To achieve this, we leverage the thought of tiling, separately handling the intra-block and inter-block components in linear attention calculation. Specifically, we utilize the conventional attention computation mechanism for the intra-blocks and apply linear attention kernel tricks for the inter-blocks. A tiling technique is adopted through both forward and backward procedures to take full advantage of the GPU hardware. We implement our algorithm in Triton to make it IO-aware and hardware-friendly. Various experiments are conducted on different model sizes and sequence lengths. Lightning Attention-2 retains consistent training and inference speed regardless of input sequence length and is significantly faster than other attention mechanisms. The source code is available at https://github.com/OpenNLPLab/lightning-attention.

Recent methods for neural surface representation and rendering, for example NeuS, have demonstrated the remarkably high-quality reconstruction of static scenes. However, the training of NeuS takes an extremely long time (8 hours), which makes it almost impossible to apply them to dynamic scenes with thousands of frames. We propose a fast neural surface reconstruction approach, called NeuS2, which achieves two orders of magnitude improvement in terms of acceleration without compromising reconstruction quality. To accelerate the training process, we parameterize a neural surface representation by multi-resolution hash encodings and present a novel lightweight calculation of second-order derivatives tailored to our networks to leverage CUDA parallelism, achieving a factor two speed up. To further stabilize and expedite training, a progressive learning strategy is proposed to optimize multi-resolution hash encodings from coarse to fine. We extend our method for fast training of dynamic scenes, with a proposed incremental training strategy and a novel global transformation prediction component, which allow our method to handle challenging long sequences with large movements and deformations. Our experiments on various datasets demonstrate that NeuS2 significantly outperforms the state-of-the-arts in both surface reconstruction accuracy and training speed for both static and dynamic scenes. The code is available at our website: https://vcai.mpi-inf.mpg.de/projects/NeuS2/ .

Lattice surgery with two-dimensional quantum error correcting codes is among the leading schemes for fault-tolerant quantum computation, motivated by superconducting hardware architectures. In conventional lattice surgery compilation schemes, logical circuits are compiled following a place-and-route paradigm, where logical qubits remain statically fixed in space throughout the computation. In this work, we introduce a paradigm shift by exploiting movable logical qubits via teleportation during the logical lattice surgery CNOT gate. Focusing on lattice surgery with the color code, we propose a proof-of-concept compilation scheme that leverages this capability. Numerical simulations show that the proposed approach can substantially reduce the routed circuit depth compared to standard place-and-route compilation techniques. Our results demonstrate that optimizations based on movable logical qubits are not limited to architectures with physically movable qubits, such as neutral atoms or trapped ions - they are also readily applicable to superconducting quantum hardware. An open-source implementation of our method is available on GitHub https://github.com/munich-quantum-toolkit/qecc.

High-throughput data generation methods and machine learning (ML) algorithms have given rise to a new era of computational materials science by learning relationships among composition, structure, and properties and by exploiting such relations for design. However, to build these connections, materials data must be translated into a numerical form, called a representation, that can be processed by a machine learning model. Datasets in materials science vary in format (ranging from images to spectra), size, and fidelity. Predictive models vary in scope and property of interests. Here, we review context-dependent strategies for constructing representations that enable the use of materials as inputs or outputs of machine learning models. Furthermore, we discuss how modern ML techniques can learn representations from data and transfer chemical and physical information between tasks. Finally, we outline high-impact questions that have not been fully resolved and thus, require further investigation.

Accurate and comprehensive material databases extracted from research papers are critical for materials science and engineering but require significant human effort to develop. In this paper we present a simple method of extracting materials data from full texts of research papers suitable for quickly developing modest-sized databases. The method requires minimal to no coding, prior knowledge about the extracted property, or model training, and provides high recall and almost perfect precision in the resultant database. The method is fully automated except for one human-assisted step, which typically requires just a few hours of human labor. The method builds on top of natural language processing and large general language models but can work with almost any such model. The language models GPT-3/3.5, bart and DeBERTaV3 are evaluated here for comparison. We provide a detailed detailed analysis of the methods performance in extracting bulk modulus data, obtaining up to 90% precision at 96% recall, depending on the amount of human effort involved. We then demonstrate the methods broader effectiveness by developing a database of critical cooling rates for metallic glasses.

Machine-learning interatomic potentials have become indispensable tools in atomistic simulations. The most popular models rely heavily on physical priors, such as locality, smoothness and symmetry, that are assumed to improve the accuracy and transferability of the trained models. However, recent evidence suggests that, in the data-rich regime, unconstrained models that learn symmetry from the data can achieve very competitive accuracy and computational efficiency, without sacrificing stability and generalization power. Many equivariant symmetric architectures historically rely on the assumption that the interatomic potential can be approximated well by a convergentcluster expansion, i.e., a decomposition in terms associated to atomic pairs, triplets, quadruplets, and higher-order tuples. We describe an architecture that incorporates locality, smoothness, and symmetry priors, but that -- thanks to a computationally efficient tensor product formulation -- does not assume low-order truncation of the body-ordered series.

Generative models have advanced significantly in sampling material systems with continuous variables, such as atomistic structures. However, their application to discrete variables, like atom types or spin states, remains underexplored. In this work, we introduce a Boltzmann generator built on discrete flow matching, specifically tailored for systems with discrete phase-space coordinates (e.g., the Ising model or crystalline compounds). This approach enables a single model to sample free energy surfaces over a wide temperature range with minimal training overhead. In addition, the model generation is scalable to larger lattice sizes than those in the training set. We demonstrate the effectiveness of our approach on the 2D Ising model, showing efficient and reliable free energy sampling. This framework provides a scalable and computationally efficient solution for discrete coordinate systems and can be extended to sample the alchemical degrees of freedom in crystalline compounds.

Neural Radiance Fields (NeRF) methods have proved effective as compact, high-quality and versatile representations for 3D scenes, and enable downstream tasks such as editing, retrieval, navigation, etc. Various neural architectures are vying for the core structure of NeRF, including the plain Multi-Layer Perceptron (MLP), sparse tensors, low-rank tensors, hashtables and their compositions. Each of these representations has its particular set of trade-offs. For example, the hashtable-based representations admit faster training and rendering but their lack of clear geometric meaning hampers downstream tasks like spatial-relation-aware editing. In this paper, we propose Progressive Volume Distillation (PVD), a systematic distillation method that allows any-to-any conversions between different architectures, including MLP, sparse or low-rank tensors, hashtables and their compositions. PVD consequently empowers downstream applications to optimally adapt the neural representations for the task at hand in a post hoc fashion. The conversions are fast, as distillation is progressively performed on different levels of volume representations, from shallower to deeper. We also employ special treatment of density to deal with its specific numerical instability problem. Empirical evidence is presented to validate our method on the NeRF-Synthetic, LLFF and TanksAndTemples datasets. For example, with PVD, an MLP-based NeRF model can be distilled from a hashtable-based Instant-NGP model at a 10X~20X faster speed than being trained the original NeRF from scratch, while achieving a superior level of synthesis quality. Code is available at https://github.com/megvii-research/AAAI2023-PVD.

Rydberg atom arrays have emerged as a powerful platform to simulate a number of exotic quantum ground states and phase transitions. To verify these capabilities numerically, we develop a versatile quantum Monte Carlo sampling technique which operates in the reduced Hilbert space generated by enforcing the constraint of a Rydberg blockade. We use the framework of stochastic series expansion and show that in the restricted space, the configuration space of operator strings can be understood as a hard rod gas in d+1 dimensions. We use this mapping to develop cluster algorithms which can be visualized as various non-local movements of rods. We study the efficiency of each of our updates individually and collectively. To elucidate the utility of the algorithm, we show that it can efficiently generate the phase diagram of a Rydberg atom array, to temperatures much smaller than all energy scales involved, on a Kagom\'e link lattice. This is of broad interest as the presence of a Z_2 spin liquid has been hypothesized recently.

Crystalline materials often exhibit a high level of symmetry. However, most generative models do not account for symmetry, but rather model each atom without any constraints on its position or element. We propose a generative model, Wyckoff Diffusion (WyckoffDiff), which generates symmetry-based descriptions of crystals. This is enabled by considering a crystal structure representation that encodes all symmetry, and we design a novel neural network architecture which enables using this representation inside a discrete generative model framework. In addition to respecting symmetry by construction, the discrete nature of our model enables fast generation. We additionally present a new metric, Fr\'echet Wrenformer Distance, which captures the symmetry aspects of the materials generated, and we benchmark WyckoffDiff against recently proposed generative models for crystal generation. Code is available online at https://github.com/httk/wyckoffdiff

Modularization is a cornerstone of computer science, abstracting complex functions into atomic building blocks. In this paper, we introduce a new level of modularization by abstracting generative models into atomic generative modules. Analogous to fractals in mathematics, our method constructs a new type of generative model by recursively invoking atomic generative modules, resulting in self-similar fractal architectures that we call fractal generative models. As a running example, we instantiate our fractal framework using autoregressive models as the atomic generative modules and examine it on the challenging task of pixel-by-pixel image generation, demonstrating strong performance in both likelihood estimation and generation quality. We hope this work could open a new paradigm in generative modeling and provide a fertile ground for future research. Code is available at https://github.com/LTH14/fractalgen.

The conventional grid-based approach used for storing and evaluating ordinary parton distribution functions (PDFs), as implemented for example in LHAPDF, becomes much more demanding for double parton distributions (DPDs). While a collinear PDF depends on one longitudinal momentum fraction and one factorization scale, an unequal-scale DPD depends on two momentum fractions and two independent factorization scales for every parton-flavor combination. Direct tabulation of this four-dimensional dependence therefore requires considerably more disk space and runtime memory. In this work, we develop a hybrid neural-network method for compact storage and fast evaluation of y-independent unequal-scale DPDs. The network compresses the reference grid by reproducing most of its values, while the original values are stored only at points where the neural prediction does not reach the required accuracy. In this way, the neural model captures the bulk of the grid, with a sparse table covering the remaining difficult points. For the GS09-based dense grid studied here, only 0.694% of the active flavor values need to be stored in the sparse table. Compared with the compressed dense grid, the hybrid method reduces the disk footprint by a factor of 10.6, peak memory use by a factor of 31.6, and initialization time by about a factor of 10.6. At the same time, its evaluation throughput reaches about 85% of the dense-grid rate. The method is implemented natively in C++ within PDFxTMDLib and requires neither Python nor PyTorch at runtime. The hybrid scheme therefore offers much lower memory and startup costs, with only a modest reduction in evaluation speed.

Crystal symmetry plays a fundamental role in determining its physical, chemical, and electronic properties such as electrical and thermal conductivity, optical and polarization behavior, and mechanical strength. Almost all known crystalline materials have internal symmetry. However, this is often inadequately addressed by existing generative models, making the consistent generation of stable and symmetrically valid crystal structures a significant challenge. We introduce WyFormer, a generative model that directly tackles this by formally conditioning on space group symmetry. It achieves this by using Wyckoff positions as the basis for an elegant, compressed, and discrete structure representation. To model the distribution, we develop a permutation-invariant autoregressive model based on the Transformer encoder and an absence of positional encoding. Extensive experimentation demonstrates WyFormer's compelling combination of attributes: it achieves best-in-class symmetry-conditioned generation, incorporates a physics-motivated inductive bias, produces structures with competitive stability, predicts material properties with competitive accuracy even without atomic coordinates, and exhibits unparalleled inference speed.

Large language models (LLMs) have shown remarkable progress in coding and math problem-solving, but evaluation on advanced research-level problems in hard sciences remains scarce. To fill this gap, we present CMT-Benchmark, a dataset of 50 problems covering condensed matter theory (CMT) at the level of an expert researcher. Topics span analytical and computational approaches in quantum many-body, and classical statistical mechanics. The dataset was designed and verified by a panel of expert researchers from around the world. We built the dataset through a collaborative environment that challenges the panel to write and refine problems they would want a research assistant to solve, including Hartree-Fock, exact diagonalization, quantum/variational Monte Carlo, density matrix renormalization group (DMRG), quantum/classical statistical mechanics, and model building. We evaluate LLMs by programmatically checking solutions against expert-supplied ground truth. We developed machine-grading, including symbolic handling of non-commuting operators via normal ordering. They generalize across tasks too. Our evaluations show that frontier models struggle with all of the problems in the dataset, highlighting a gap in the physical reasoning skills of current LLMs. Notably, experts identified strategies for creating increasingly difficult problems by interacting with the LLMs and exploiting common failure modes. The best model, GPT5, solves 30\% of the problems; average across 17 models (GPT, Gemini, Claude, DeepSeek, Llama) is 11.4pm2.1\%. Moreover, 18 problems are solved by none of the 17 models, and 26 by at most one. These unsolved problems span Quantum Monte Carlo, Variational Monte Carlo, and DMRG. Answers sometimes violate fundamental symmetries or have unphysical scaling dimensions. We believe this benchmark will guide development toward capable AI research assistants and tutors.

Semi-structured 2:4 sparsity is widely supported by modern accelerators, providing up to a 2x theoretical speedup. However, its strict 50% sparsity constraint often causes non-negligible accuracy degradation under post-training pruning. Meanwhile, existing relaxed sparsity formats either require specialized compiler support or introduce runtime overheads that limit end-to-end speedup. We propose Spense, a practical hybrid sparse-dense format that splits each weight matrix into a 2:4 sparse region and a dense region. This design relaxes the effective sparsity constraint while remaining compatible with existing high-performance sparse and dense GEMM libraries, avoiding both custom compiler support and input activation expansion. Building on this format, we introduce SpenseGPT, a one-shot post-training pruning method that produces sparse and dense regions. Notably, we show that selecting the right dense regions is important, and we devise two different strategies to choose them. Experiments on Qwen3-32B and Seed-OSS-36B demonstrate that our method achieves up to 1.2x end-to-end decoding speedup on B200 GPUs with FP8 precision, while preserving accuracy. To the best of our knowledge, this is the first one-shot pruning demonstration of real-world end-to-end LLM decoding speedup from semi-structured sparse tensor cores on recent GPUs such as B200s, while maintaining model quality.

In this report, we introduce UltraShape 1.0, a scalable 3D diffusion framework for high-fidelity 3D geometry generation. The proposed approach adopts a two-stage generation pipeline: a coarse global structure is first synthesized and then refined to produce detailed, high-quality geometry. To support reliable 3D generation, we develop a comprehensive data processing pipeline that includes a novel watertight processing method and high-quality data filtering. This pipeline improves the geometric quality of publicly available 3D datasets by removing low-quality samples, filling holes, and thickening thin structures, while preserving fine-grained geometric details. To enable fine-grained geometry refinement, we decouple spatial localization from geometric detail synthesis in the diffusion process. We achieve this by performing voxel-based refinement at fixed spatial locations, where voxel queries derived from coarse geometry provide explicit positional anchors encoded via RoPE, allowing the diffusion model to focus on synthesizing local geometric details within a reduced, structured solution space. Our model is trained exclusively on publicly available 3D datasets, achieving strong geometric quality despite limited training resources. Extensive evaluations demonstrate that UltraShape 1.0 performs competitively with existing open-source methods in both data processing quality and geometry generation. All code and trained models will be released to support future research.

We give a simple, fully correct, and assumption-light replacement for the contested "domain-extension" in Step 9 of a recent windowed-QFT lattice algorithm with complex-Gaussian windows~chen2024quantum. The published Step~9 suffers from a periodicity/support mismatch. We present a pair-shift difference construction that coherently cancels all unknown offsets, produces an exact uniform CRT-coset state over Z_{P}, and then uses the QFT to enforce the intended modular linear relation. The unitary is reversible, uses poly(log M_2) gates, and preserves the algorithm's asymptotics. Project Page: https://github.com/yifanzhang-pro/quantum-lattice.

Quantization is a widely-used compression technology to reduce the overhead of serving large language models (LLMs) on terminal devices and in cloud data centers. However, prevalent quantization methods, such as 8-bit weight-activation or 4-bit weight-only quantization, achieve limited performance improvements due to poor support for low-precision (e.g., 4-bit) activation. This work, for the first time, realizes practical W4A4KV4 serving for LLMs, fully utilizing the INT4 tensor cores on modern GPUs and reducing the memory bottleneck caused by the KV cache. Specifically, we propose a novel fine-grained mixed-precision quantization algorithm (FMPQ) that compresses most activations into 4-bit with negligible accuracy loss. To support mixed-precision matrix multiplication for W4A4 and W4A8, we develop a highly optimized W4Ax kernel. Our approach introduces a novel mixed-precision data layout to facilitate access and fast dequantization for activation and weight tensors, utilizing the GPU's software pipeline to hide the overhead of data loading and conversion. Additionally, we propose fine-grained streaming multiprocessor (SM) scheduling to achieve load balance across different SMs. We integrate the optimized W4Ax kernel into our inference framework, COMET, and provide efficient management to support popular LLMs such as LLaMA-3-70B. Extensive evaluations demonstrate that, when running LLaMA family models on a single A100-80G-SMX4, COMET achieves a kernel-level speedup of 2.88times over cuBLAS and a 2.02 times throughput improvement compared to TensorRT-LLM from an end-to-end framework perspective.

Driven by the appealing properties of neural fields for storing and communicating 3D data, the problem of directly processing them to address tasks such as classification and part segmentation has emerged and has been investigated in recent works. Early approaches employ neural fields parameterized by shared networks trained on the whole dataset, achieving good task performance but sacrificing reconstruction quality. To improve the latter, later methods focus on individual neural fields parameterized as large Multi-Layer Perceptrons (MLPs), which are, however, challenging to process due to the high dimensionality of the weight space, intrinsic weight space symmetries, and sensitivity to random initialization. Hence, results turn out significantly inferior to those achieved by processing explicit representations, e.g., point clouds or meshes. In the meantime, hybrid representations, in particular based on tri-planes, have emerged as a more effective and efficient alternative to realize neural fields, but their direct processing has not been investigated yet. In this paper, we show that the tri-plane discrete data structure encodes rich information, which can be effectively processed by standard deep-learning machinery. We define an extensive benchmark covering a diverse set of fields such as occupancy, signed/unsigned distance, and, for the first time, radiance fields. While processing a field with the same reconstruction quality, we achieve task performance far superior to frameworks that process large MLPs and, for the first time, almost on par with architectures handling explicit representations.

We examine in detail the accuracy, efficiency and implementation issues that arise when a simplified code structure is employed to evaluate the partition function of the two-dimensional square Ising model on periodic lattices though repeated tensor contractions.

Large language models (LLMs) deliver impressive performance but incur prohibitive memory and compute costs at deployment. Model pruning is an effective way to reduce these overheads, yet existing approaches face challenges: unstructured sparsity, where nonzeros can appear anywhere, preserves accuracy but yields irregular access patterns that prevent GPU acceleration, while semi-structured 2:4 sparsity is hardware-friendly but enforces a rigid 50% pattern that degrades model quality. To bridge this gap, we introduce PATCH, a hybrid sparsity framework that enables a continuous sparsity ratio between 0% and 50%. PATCH partitions weight matrices into tiles, assigning each tile to be either dense or 2:4 sparse via a learnable mask selection mechanism. This design provides fine-grained control over accuracy-acceleration tradeoffs and supports non-uniform sparsity across layers, leading to superior overall quality. Across models from 0.5B to 8B parameters, PATCH consistently narrows the gap to dense accuracy while delivering practical speedups. For instance, on LLaMA-2 7B with an A6000 GPU, PATCH achieves 1.18x-1.38x end-to-end speedup over dense baselines while improving accuracy by 0.37%-2.96% compared to the state-of-the-art 2:4 pruning method, MaskLLM.

Modern large language models (LLMs) increasingly depends on efficient long-context processing and generation mechanisms, including sparse attention, retrieval-augmented generation (RAG), and compressed contextual memory, to support complex reasoning. We show that these optimizations can be unified into a four-step memory processing pipeline: Prepare Memory, Compute Relevancy, Retrieval, and Apply to Inference. Through systematic profiling, we identify a 22%-97% memory processing overhead in LLM inference and strong heterogeneity in its computational characteristics. Motivated by this insight, we argue that heterogeneous systems are well-suited to accelerate memory processing and thus end-to-end inference. We demonstrate this approach on a GPU-FPGA system by offloading sparse, irregular, and memory-bounded operations to FPGAs while retaining compute-intensive operations on GPUs. Evaluated on an AMD MI210 GPU and an Alveo U55C FPGA, our system is 1.04sim2.2times faster and requires 1.11sim4.7times less energy across multiple LLM inference optimizations than the GPU baseline (similar results hold on NVIDIA A100). These results establish heterogeneous systems as a practical direction for efficient LLM memory processing and inform future heterogeneous hardware design.

Low-discrepancy (LD) sequences have been extensively used as efficient experimental designs across many scientific disciplines. QMCPy (https://qmcsoftware.github.io/QMCSoftware/) is an accessible Python library which provides a unified implementation of randomized LD sequences, automatic variable transformations, adaptive Quasi-Monte Carlo error estimation algorithms, and fast kernel methods. This article focuses on recent updates to QMCPy which broaden support for randomized LD sequences and add new tools to enable fast kernel methods using LD sequences. Specifically, we give a unified description of the supported LD lattices, digital nets, and Halton point sets, along with randomization options including random permutations / shifts, linear matrix scrambling (LMS), and nested uniform scrambling (NUS). We also support higher-order digital nets, higher-order scrambling with LMS or NUS, and Halton scrambling with LMS or NUS. For fast kernel methods, we provide shift-invariant (SI) and digitally-shift-invariant (DSI) kernels, including a new set of higher-order smoothness DSI kernels. When SI and DSI kernels are respectively paired with n LD lattice and digital net points, the resulting Gram matrices permit multiplication and inversion at only O(n log n) cost. These fast operations utilize QMCPy's implementation of the fast Fourier transform in bit-reversed order (FFTBR), inverse FFTBR (IFFTBR), and fast Walsh--Hadamard transform (FWHT).

Leech-lattice quantization gives good quality at two bits per weight, but its codebooks hold more than 10^14 points, too many for a lookup table. Our earlier kernel expanded the codes at load time and read 4.804 bits per weight from GPU memory for 2 bits of code. We present Tetra, a new codebook on the same lattice. A 24-weight block still takes 48 bits, most of which index a 64-state trellis of the Golay code and one shared 16 KiB table. The kernel decodes a block with six table loads and two small lookups inside the matrix-vector product, and reads 2.148 bits per weight. For full models, we retrain one scale per matrix row, store the matrices that lose the most as 4-bit integers, and pay for them with 4-bit embedding tables. Our Qwen3-4B, 8B and 14B files hold 2.73, 2.70 and 2.73 bits per parameter over the whole model. They score 63.37, 69.58 and 75.66 on the full MMLU test set, 4.76, 4.21 and 2.46 points below 4-bit AWQ at 5.3 to 6.0 bits per parameter. They generate 113.8, 95.0 and 57.2 tokens per second in our engine. On GSM8K, through the served kernel, they lose 9.63, 4.62 and 3.26 points to FP16. At 4B our file scores 23.6 points above llama.cpp's IQ2_XXS (2.48 bits per parameter). Every number we measured for a table or figure comes from one NVIDIA L40S GPU. We preregistered the main experiments.

The increasing computational demands of foundation models have spurred research into low-precision training, with 4-bit floating-point (FP4) formats emerging as a frontier for maximizing hardware throughput. While numerous techniques have been proposed to stabilize FP4 training, they often present isolated solutions with varying, and not always clear, computational overheads. This paper aims to provide a unified view of the design space of FP4 training. We introduce a comprehensive, quantisation gradient-based framework for microscaling quantization that allows for a theoretical analysis of the computational costs associated with different stabilization methods on both the forward and backward passes. Using a simulator built on this framework, we conduct an extensive empirical study across a wide range of machine learning tasks, including regression, image classification, diffusion models, and language models. By systematically evaluating thousands of combinations of techniques, such as novel gradient approximations, rounding strategies, and scaling methods, we identify which configurations offer the most favourable performance-to-overhead trade-off. We find that the techniques enabling the best trade-off involve carefully combining Hadamard transformations, tensor scaling and stochastic rounding. We further find that using UE5M3 as a scaling factor potentially offers a good compromise between range and precision with manageable computational overhead.

With the growing deployment of large language models (LLMs), LLM inference cost has become a key challenge. Pruning techniques that introduce sparsity into weight matrices can accelerate inference. However, maintaining model quality typically limits pruning to moderate unstructured sparsity (around 50\%). At these sparsity levels, none of the existing GPU kernels for sparse matrix multiplication (SpMM) can outperform their dense counterparts. This paper proposes an efficient GPU inference method for LLMs with moderate sparsity. We propose a three-layer matrix storage format comprising: (i) a Sparse-TC layer enabling sparse tensor cores to accelerate SpMM; (ii) a Slot-Filling layer using parallel differential distance for matrix compression while supporting low-cost on-chip decoding; (iii) a lightweight Residual Layer ensuring correct SpMM computation. Building on this format, we design a SpMM kernel that jointly utilizes sparse tensor cores and CUDA cores. This design enables an efficient execution pipeline and overlaps on-chip computation with memory access. Evaluations show that our work is the first to outperform dense matrix multiplication on modern GPUs equipped with high-bandwidth memory (HBM). It achieves up to 1.64x kernel-level speedup over SpInfer (EuroSys'25, Best paper) and up to 1.41x end-to-end speedups over FlashLLM (VLDB'24). Our source code: https://github.com/moui0/cudac.

Crystal Structure Prediction (CSP) is crucial in various scientific disciplines. While CSP can be addressed by employing currently-prevailing generative models (e.g. diffusion models), this task encounters unique challenges owing to the symmetric geometry of crystal structures -- the invariance of translation, rotation, and periodicity. To incorporate the above symmetries, this paper proposes DiffCSP, a novel diffusion model to learn the structure distribution from stable crystals. To be specific, DiffCSP jointly generates the lattice and atom coordinates for each crystal by employing a periodic-E(3)-equivariant denoising model, to better model the crystal geometry. Notably, different from related equivariant generative approaches, DiffCSP leverages fractional coordinates other than Cartesian coordinates to represent crystals, remarkably promoting the diffusion and the generation process of atom positions. Extensive experiments verify that our DiffCSP significantly outperforms existing CSP methods, with a much lower computation cost in contrast to DFT-based methods. Moreover, the superiority of DiffCSP is also observed when it is extended for ab initio crystal generation.

The growing demand for Large Language Models (LLMs) in applications such as content generation, intelligent chatbots, and sentiment analysis poses considerable challenges for LLM service providers. To efficiently use GPU resources and boost throughput, batching multiple requests has emerged as a popular paradigm; to further speed up batching, LLM quantization techniques reduce memory consumption and increase computing capacity. However, prevalent quantization schemes (e.g., 8-bit weight-activation quantization) cannot fully leverage the capabilities of modern GPUs, such as 4-bit integer operators, resulting in sub-optimal performance. To maximize LLMs' serving throughput, we introduce Atom, a low-bit quantization method that achieves high throughput improvements with negligible accuracy loss. Atom significantly boosts serving throughput by using low-bit operators and considerably reduces memory consumption via low-bit quantization. It attains high accuracy by applying a novel mixed-precision and fine-grained quantization process. We evaluate Atom on 4-bit weight-activation quantization setups in the serving context. Atom improves end-to-end throughput by up to 7.73times compared to the FP16 and by 2.53times compared to INT8 quantization, while maintaining the same latency target.

Graphics processing units (GPUs) are continually evolving to cater to the computational demands of contemporary general-purpose workloads, particularly those driven by artificial intelligence (AI) utilizing deep learning techniques. A substantial body of studies have been dedicated to dissecting the microarchitectural metrics characterizing diverse GPU generations, which helps researchers understand the hardware details and leverage them to optimize the GPU programs. However, the latest Hopper GPUs present a set of novel attributes, including new tensor cores supporting FP8, DPX, and distributed shared memory. Their details still remain mysterious in terms of performance and operational characteristics. In this research, we propose an extensive benchmarking study focused on the Hopper GPU. The objective is to unveil its microarchitectural intricacies through an examination of the new instruction-set architecture (ISA) of Nvidia GPUs and the utilization of new CUDA APIs. Our approach involves two main aspects. Firstly, we conduct conventional latency and throughput comparison benchmarks across the three most recent GPU architectures, namely Hopper, Ada, and Ampere. Secondly, we delve into a comprehensive discussion and benchmarking of the latest Hopper features, encompassing the Hopper DPX dynamic programming (DP) instruction set, distributed shared memory, and the availability of FP8 tensor cores. The microbenchmarking results we present offer a deeper understanding of the novel GPU AI function units and programming features introduced by the Hopper architecture. This newfound understanding is expected to greatly facilitate software optimization and modeling efforts for GPU architectures. To the best of our knowledge, this study makes the first attempt to demystify the tensor core performance and programming instruction sets unique to Hopper GPUs.

A central challenge for scientific agents is to turn analytical experience into reusable expertise grounded in physical evidence. Here we introduce Gan Jiang, a self-learning agent for powder X-ray diffraction built on a diffraction-analysis ecosystem we developed: XMatcher, XQueryer, XDecomposer and WPEM. Together, these engines span phase identification, multiphase decomposition and physics-constrained whole-pattern modelling. Gan Jiang converts analytical experience into executable skills by diagnosing failures, revising skill instructions and code, and validating revisions before reuse, without retraining the language model or changing the underlying physical models. Skills selected using development data and frozen before held-out evaluation achieve higher refinement scores than the original expert-designed skills across FullProf, GSAS-II and PyWPEM. The agent resolves strongly overlapping reflections, quantifies a five-phase ancient Egyptian cosmetic, tracks lattice evolution in an operating battery and compares atomic configurations in a disordered oxide catalyst. On DeltaXRDbench, it leads the evaluated methods in single- and multiphase identification across simulated and experimental data. Without supplied composition, single-phase top-1 accuracies reach 96.30\%, 81.78\% and 40.83\% on MP500, RRUFF and opXRD, respectively, compared with 58.00\%, 58.47\% and 26.45\% for the strongest comparator. These results demonstrate how an integrated scientific tool ecosystem can support agents that extract structural knowledge from measurements while accumulating validated analytical expertise that transfers to new samples.

In the search for novel intermetallic ternary alloys, much of the effort goes into performing a large number of ab-initio calculations covering a wide range of compositions and structures. These are essential to build a reliable convex hull diagram. While density functional theory (DFT) provides accurate predictions for many systems, its computational overheads set a throughput limit on the number of hypothetical phases that can be probed. Here, we demonstrate how an ensemble of machine-learning spectral neighbor-analysis potentials (SNAPs) can be integrated into a workflow for the construction of accurate ternary convex hull diagrams, highlighting regions fertile for materials discovery. Our workflow relies on using available binary-alloy data both to train the SNAP models and to create prototypes for ternary phases. From the prototype structures, all unique ternary decorations are created and used to form a pool of candidate compounds. The SNAPs are then used to pre-relax the structures and screen the most favourable prototypes, before using DFT to build the final phase diagram. As constructed, the proposed workflow relies on no extra first-principles data to train the machine-learning surrogate model and yields a DFT-level accurate convex hull. We demonstrate its efficacy by investigating the Cu-Ag-Au and Mo-Ta-W ternary systems.

Electronic band structure (BS) and crystal structure are the two complementary identifiers of solid state materials. While convenient instruments and reconstruction algorithms have made large, empirical, crystal structure databases possible, extracting quasiparticle dispersion (closely related to BS) from photoemission band mapping data is currently limited by the available computational methods. To cope with the growing size and scale of photoemission data, we develop a pipeline including probabilistic machine learning and the associated data processing, optimization and evaluation methods for band structure reconstruction, leveraging theoretical calculations. The pipeline reconstructs all 14 valence bands of a semiconductor and shows excellent performance on benchmarks and other materials datasets. The reconstruction uncovers previously inaccessible momentum-space structural information on both global and local scales, while realizing a path towards integration with materials science databases. Our approach illustrates the potential of combining machine learning and domain knowledge for scalable feature extraction in multidimensional data.

We present HyperQuant (Hadamard, optimallY Packing, Entropy Rice-coding), a unified post-training quantization pipeline for the weights and the KV cache of large language and diffusion transformers. Across a suite of self-contained experiments (Table 1), HyperQuant outperforms the recent HIGGS scheme at every operating point from 3 to 5 bits per scalar (bps) on weights, and beats both TurboQuant and OCTOPUS on KV quantization down to 1.7 bps. Beyond the LLM setting, HyperQuant quantizes the 19B-parameter LTX-2 DiT video model with no observable per-frame artifacts. End-to-end on an H100 at 4 bps, HyperQuant compresses the linear weights ~3.9x and the KV cache ~3.79x at near-lossless quality. HyperQuant combines four known ideas into a single construction: (i) a per-tile Randomized Hadamard Transform that makes the per-coordinate distribution of weights and activations approximately Gaussian; (ii) quantization to a low-dimensional optimal lattice (E8, D4, A2, or Z); (iii) lossless bit-stripping and near-entropy-optimal variable-length Rice coding of the lattice indices; and (iv) bias-correction methods for the KV cache that keep the reconstruction unbiased under inner products, preserving attention semantics. We further integrate the pipeline with 8-bit and 4-bit Tensor-Core MMA paths (fp8-e4m3, int8, nvfp4, mxfp4), and find that int8 beats fp8 on the post-RHT lattice output. Project page: https://moonmath.ai/hyperquant/

Generating the periodic structure of stable materials is a long-standing challenge for the material design community. This task is difficult because stable materials only exist in a low-dimensional subspace of all possible periodic arrangements of atoms: 1) the coordinates must lie in the local energy minimum defined by quantum mechanics, and 2) global stability also requires the structure to follow the complex, yet specific bonding preferences between different atom types. Existing methods fail to incorporate these factors and often lack proper invariances. We propose a Crystal Diffusion Variational Autoencoder (CDVAE) that captures the physical inductive bias of material stability. By learning from the data distribution of stable materials, the decoder generates materials in a diffusion process that moves atomic coordinates towards a lower energy state and updates atom types to satisfy bonding preferences between neighbors. Our model also explicitly encodes interactions across periodic boundaries and respects permutation, translation, rotation, and periodic invariances. We significantly outperform past methods in three tasks: 1) reconstructing the input structure, 2) generating valid, diverse, and realistic materials, and 3) generating materials that optimize a specific property. We also provide several standard datasets and evaluation metrics for the broader machine learning community.

Algorithm learning is a core problem in artificial intelligence with significant implications on automation level that can be achieved by machines. Recently deep learning methods are emerging for synthesizing an algorithm from its input-output examples, the most successful being the Neural GPU, capable of learning multiplication. We present several improvements to the Neural GPU that substantially reduces training time and improves generalization. We introduce a new technique - hard nonlinearities with saturation costs- that has general applicability. We also introduce a technique of diagonal gates that can be applied to active-memory models. The proposed architecture is the first capable of learning decimal multiplication end-to-end.

We present dla-ideal-solver, a high-performance framework for simulating two-dimensional Diffusion-Limited Aggregation (DLA) using Numba-accelerated Python. By leveraging just-in-time (JIT) compilation, we achieve computational throughput comparable to legacy static implementations while retaining high-level flexibility. We investigate the Laplacian growth instability across varying injection geometries and walker concentrations. Our analysis confirms the robustness of the standard fractal dimension D_f approx 1.71 for dilute regimes, consistent with the Witten-Sander universality class. However, we report a distinct crossover to Eden-like compact growth (D_f approx 1.87) in high-density environments, attributed to the saturation of the screening length. Beyond standard mass-radius scaling, we employ generalized Rényi dimensions and lacunarity metrics to quantify the monofractal character and spatial heterogeneity of the aggregates. This work establishes a reproducible, open-source testbed for exploring phase transitions in non-equilibrium statistical mechanics.

Weight quantization for large-language-model inference must balance adaptive reconstruction levels with representations regular enough for efficient GPU execution. Uniform integers constrain each group to a linear grid. Low-bit floating-point formats use a fixed exponent-mantissa structure, while learned codebooks gain flexibility at the cost of irregular decoding and additional metadata. We introduce CubicQuant, a parametric non-uniform scalar format that preserves a dense integer code stream while adapting reconstruction levels within each weight group. A monotonic cubic curve, specified by two shape parameters and one scale, maps uniformly spaced magnitude codes to non-uniform levels. The family spans 1-8-bit weight payloads, contains symmetric uniform integer quantization as an exact special case, and has effective width B + 64/G bits per weight for payload width B and group size G. We derive population distortion under Uniform, Gaussian, and Laplace distributions, formulate continuous and Dynamic-A8-carrier-aware fitting objectives, and describe direct packed-weight GPU execution. For finite groups of G=128 with 15,360 samples per distribution, W4 CubicQuant reduced reconstruction RMSE relative to optimally clipped four-bit uniform integer quantization by 3.90% on Uniform, 13.49% on Gaussian, and 28.14% on Laplace samples. Relative to the best enumerated four-bit finite floating-point format, the reductions were 3.90%, 9.44%, and 6.27%. Preliminary H200 kernel measurements show a workload-dependent crossover: model-dtype execution is faster for narrow GEMV, while Dynamic A8 becomes favorable as row count grows. The results establish the format's representational promise and direct executability; downstream model quality and cross-device end-to-end performance remain open evaluation questions.

Multi-Resolution Hash Encoding (MHE), the foundational technique behind Instant Neural Graphics Primitives, provides a powerful parameterization for neural fields. However, its spatial behavior lacks rigorous understanding from a physical systems perspective, leading to reliance on heuristics for hyperparameter selection. This work introduces a novel analytical approach that characterizes MHE by examining its Point Spread Function (PSF), which is analogous to the Green's function of the system. This methodology enables a quantification of the encoding's spatial resolution and fidelity. We derive a closed-form approximation for the collision-free PSF, uncovering inherent grid-induced anisotropy and a logarithmic spatial profile. We establish that the idealized spatial bandwidth, specifically the Full Width at Half Maximum (FWHM), is determined by the average resolution, N_{avg}. This leads to a counterintuitive finding: the effective resolution of the model is governed by the broadened empirical FWHM (and therefore N_{avg}), rather than the finest resolution N_{max}, a broadening effect we demonstrate arises from optimization dynamics. Furthermore, we analyze the impact of finite hash capacity, demonstrating how collisions introduce speckle noise and degrade the Signal-to-Noise Ratio (SNR). Leveraging these theoretical insights, we propose Rotated MHE (R-MHE), an architecture that applies distinct rotations to the input coordinates at each resolution level. R-MHE mitigates anisotropy while maintaining the efficiency and parameter count of the original MHE. This study establishes a methodology based on physical principles that moves beyond heuristics to characterize and optimize MHE.

We consider dense, associative neural-networks trained by a teacher (i.e., with supervision) and we investigate their computational capabilities analytically, via statistical-mechanics of spin glasses, and numerically, via Monte Carlo simulations. In particular, we obtain a phase diagram summarizing their performance as a function of the control parameters such as quality and quantity of the training dataset, network storage and noise, that is valid in the limit of large network size and structureless datasets: these networks may work in a ultra-storage regime (where they can handle a huge amount of patterns, if compared with shallow neural networks) or in a ultra-detection regime (where they can perform pattern recognition at prohibitive signal-to-noise ratios, if compared with shallow neural networks). Guided by the random theory as a reference framework, we also test numerically learning, storing and retrieval capabilities shown by these networks on structured datasets as MNist and Fashion MNist. As technical remarks, from the analytic side, we implement large deviations and stability analysis within Guerra's interpolation to tackle the not-Gaussian distributions involved in the post-synaptic potentials while, from the computational counterpart, we insert Plefka approximation in the Monte Carlo scheme, to speed up the evaluation of the synaptic tensors, overall obtaining a novel and broad approach to investigate supervised learning in neural networks, beyond the shallow limit, in general.

Model families train every size from scratch. Can a pretrained large model be converted into a smaller sibling? We characterize the 1.4B->410M conversion in the Pythia family end-to-end: (i) representations align strongly across sizes (ridge R^2=0.84) while parameters align weakly; (ii) dense weight projection is functionally destructive -- provably not an assembly artifact -- because basis mixing breaks rotary, per-head, GELU, and LayerNorm structure; (iii) after the best-fit linear operator, weight residuals are statistically indistinguishable from noise under shuffle controls; (iv) conversion value therefore lives in initialization. In matched-budget continued pre-training we decompose conversion into two independent levers -- least-squares compensation (function: best zero-shot) and variance-preserving rescale (dynamics: best endpoints). Compensation is a token-efficient, low-budget win rather than a universal one: at 30M tokens it beats the strongest subcloning variant on both a width-reduced pair (84.0 +/- 1.8 vs. 89.7 +/- 3.7, 3/3 seeds) and a held-out depth-reduced pair (109.3 vs. 117.9, 3/3 seeds), reaching a given quality with fewer tokens; at a 33x larger budget the two converge to parity (40.0 vs. 40.0), both far ahead of from-scratch, which transfer initialization always beats -- by up to 18x at low budget, the margin narrowing at convergence and at the largest scale. We further map the method's boundary: at ~5x the donor scale (6.9B->1.4B) stacking both levers over-corrects, which we trace to ill-conditioning of the compensation solve at large width, pointing to dimension-aware regularization as the fix. Code, checkpoints, and the frozen evaluation corpus are released.

Neural Networks can be efficiently compressed through pruning, significantly reducing storage and computational demands while maintaining predictive performance. Simple yet effective methods like Iterative Magnitude Pruning (IMP, Han et al., 2015) remove less important parameters and require a costly retraining procedure to recover performance after pruning. However, with the rise of Large Language Models (LLMs), full retraining has become infeasible due to memory and compute constraints. In this study, we challenge the practice of retraining all parameters by demonstrating that updating only a small subset of highly expressive parameters is often sufficient to recover or even improve performance compared to full retraining. Surprisingly, retraining as little as 0.27%-0.35% of the parameters of GPT-architectures (OPT-2.7B/6.7B/13B/30B) achieves comparable performance to One Shot IMP across various sparsity levels. Our method, Parameter-Efficient Retraining after Pruning (PERP), drastically reduces compute and memory demands, enabling pruning and retraining of up to 30 billion parameter models on a single NVIDIA A100 GPU within minutes. Despite magnitude pruning being considered as unsuited for pruning LLMs, our findings show that PERP positions it as a strong contender against state-of-the-art retraining-free approaches such as Wanda (Sun et al., 2023) and SparseGPT (Frantar & Alistarh, 2023), opening up a promising alternative to avoiding retraining.

LLMs are widely used for code generation and mathematical reasoning tasks where they are required to generate structured output. They either need to reason about code, generate code for a given specification, or reason using programs of thought. The typical approach to code generation is to prompt the model and generate samples until an appropriate program is obtained. Within this process, sampling n programs from the language model requires n GPU compute-intensive generations which becomes prohibitively expensive for larger values of n. In this work, we address this limitation by exposing the LLM's distribution within the generated programs themselves. We propose a novel test-time framework we dub probabilistic programs of thought to obtain more samples from the model with fewer LLM generations. Given a program generated by a model and the associated next-token probabilities, we build a probabilistic program that compactly represents exponentially many deterministic programs. Since performing probabilistic reasoning in this probabilistic program is much cheaper, our approach allows sampling new programs without any additional GPU compute and little CPU overhead. We instantiate our approach on benchmarks for code generation, code understanding and mathematical reasoning and report improvements in performance with fewer generations from the LLM.

Reducing hallucination of Large Language Models (LLMs) is imperative for use in the sciences where reproducibility is crucial. However, LLMs inherently lack long-term memory, making it a nontrivial, ad hoc, and inevitably biased task to fine-tune them on domain-specific literature and data. Here we introduce LLaMP, a multimodal retrieval-augmented generation (RAG) framework of multiple data-aware reasoning-and-acting (ReAct) agents that dynamically interact with computational and experimental data on Materials Project (MP). Without fine-tuning, LLaMP demonstrates an ability to comprehend and integrate various modalities of materials science concepts, fetch relevant data stores on the fly, process higher-order data (such as crystal structures and elastic tensors), and summarize multi-step procedures for solid-state synthesis. We show that LLaMP effectively corrects errors in GPT-3.5's intrinsic knowledge, reducing a 5.21% MAPE on frequently-documented bandgaps and a significant 1103.54% MAPE on formation energies -- errors that GPT-3.5 seems to derive from mixed data sources. Additionally, LLaMP substantially reduces the hallucinated volumetric strain in a diamond cubic silicon structure from 66.3% to 0. The proposed framework offers an intuitive and nearly hallucination-free approach to exploring materials informatics and establishes a pathway for knowledge distillation and fine-tuning other language models. We envision the framework as a valuable component for scientific hypotheses and a foundation for future autonomous laboratories where multiple LLM agents communicate and cooperate with robotics to drive material synthesis and chemical reactions without hard-coded human logic and intervention.

Machine learning-based interatomic potentials and force fields depend critically on accurate atomic structures, yet such data are scarce due to the limited availability of experimentally resolved crystals. Although atomic-resolution electron microscopy offers a potential source of structural data, converting these images into simulation-ready formats remains labor-intensive and error-prone, creating a bottleneck for model training and validation. We introduce AutoMat, an end-to-end, agent-assisted pipeline that automatically transforms scanning transmission electron microscopy (STEM) images into atomic crystal structures and predicts their physical properties. AutoMat combines pattern-adaptive denoising, physics-guided template retrieval, symmetry-aware atomic reconstruction, fast relaxation and property prediction via MatterSim, and coordinated orchestration across all stages. We propose the first dedicated STEM2Mat-Bench for this task and evaluate performance using lattice RMSD, formation energy MAE, and structure-matching success rate. By orchestrating external tool calls, AutoMat enables a text-only LLM to outperform vision-language models in this domain, achieving closed-loop reasoning throughout the pipeline. In large-scale experiments over 450 structure samples, AutoMat substantially outperforms existing multimodal large language models and tools. These results validate both AutoMat and STEM2Mat-Bench, marking a key step toward bridging microscopy and atomistic simulation in materials science.The code and dataset are publicly available at https://github.com/yyt-2378/AutoMat and https://huggingface.co/datasets/yaotianvector/STEM2Mat.

The scaling of Large Language Models (LLMs) drives interest in matrix-based optimizers (e.g., Shampoo, Muon, SOAP) for their convergence efficiency; yet their requirement for holistic updates conflicts with the tensor fragmentation in distributed frameworks like Megatron. Existing solutions are suboptimal: synchronous approaches suffer from computational redundancy, while layer-wise partitioning fails to reconcile this conflict without violating the geometric constraints of efficient communication primitives. To bridge this gap, we propose Canzona, a Unified, Asynchronous, and Load-Balanced framework that decouples logical optimizer assignment from physical parameter distribution. For Data Parallelism, we introduce an alpha-Balanced Static Partitioning strategy that respects atomicity while neutralizing the load imbalance. For Tensor Parallelism, we design an Asynchronous Compute pipeline utilizing Micro-Group Scheduling to batch fragmented updates and hide reconstruction overhead. Extensive evaluations on the Qwen3 model family (up to 32B parameters) on 256 GPUs demonstrate that our approach preserves the efficiency of established parallel architectures, achieving a 1.57x speedup in end-to-end iteration time and reducing optimizer step latency by 5.8x compared to the baseline.

Machine-learned interatomic potentials are revolutionising atomistic materials simulations by providing accurate and scalable predictions within the scope covered by the training data. However, generation of an accurate and robust training data set remains a challenge, often requiring thousands of first-principles calculations to achieve high accuracy. Foundation models have started to emerge with the ambition to create universally applicable potentials across a wide range of materials. While foundation models can be robust and transferable, they do not yet achieve the accuracy required to predict reaction barriers, phase transitions, and material stability. This work demonstrates that foundation model potentials can reach chemical accuracy when fine-tuned using transfer learning with partially frozen weights and biases. For two challenging datasets on reactive chemistry at surfaces and stability and elastic properties of tertiary alloys, we show that frozen transfer learning with 10-20% of the data (hundreds of datapoints) achieves similar accuracies to models trained from scratch (on thousands of datapoints). Moreover, we show that an equally accurate, but significantly more efficient surrogate model can be built using the transfer learned potential as the ground truth. In combination, we present a simulation workflow for machine learning potentials that improves data efficiency and computational efficiency.

Fast matrix multiplication algorithms keep the product fixed and search for a cheaper way to evaluate it. We instead ask whether a Transformer's learned projections can use a different, cheaper product altogether. Building on an associative-algebra construction that replaces ordinary matrix multiplication with a sparser interaction table over the same weight blocks, we construct a family with quadratic arithmetic in the matrix dimension when the physical block size remains fixed, and derive finite-shape constraints for GPU execution. The construction is provably optimal for its bilinear rank by the Alder--Strassen bound and can be realized as row-typed rectangular projections compatible with causal masking and KV-cached decoding. We provide an empirical test of this approach by training two approximately 110M-parameter decoder-only Transformer LMs from the same recipe and 12.3B-token budget, differing only in their feed-forward layer: one uses ordinary dense matrix multiplication and the other uses the associative-algebra product. Across four prompt domains, the algebraic model achieves a 6.2--7.8\% increase in end-to-end generation throughput, while obtaining lower scores on all three reported downstream metrics. We treat these results as a feasibility and trainability check for the proposed approach at small scale, leaving further investigation to future work.

Machine-learned interatomic potentials trained across the periodic table have made atomistic simulation broadly accessible, and specializing them to a single compound class is widely expected to improve accuracy. Yet examples remain scarce, and fewer still surpass universal models in speed or reach a higher level of electronic-structure theory. Here we present a potential that is universal within the class of water-free solid-state hydrogen-bond network mediated proton conductors rather than across chemistry and a database of 4.4 million first-principles configurations spanning 55 materials. It surpasses leading general-purpose potentials across this domain, recovering measured activation energies and the ordering of anion rotational dynamics that those models miss; agreement on static structure does not imply agreement on transport. Accuracy falls for compositions far from the training set but stays competitive for close structural relatives, and a higher level of electronic-structure theory is reached with a few hundred additional configurations per material. We further introduce a compact variant carrying a fifth of the parameters, faster still and yet more accurate than every general-purpose model tested. It sustains more than a quarter of a million atoms on a single graphics processor, placing grain boundaries and the transition into the highly conducting phase within reach, and making a quantum treatment of the protons affordable. Reference accuracy and accessible system size thus become largely independent, offering a template for other compound classes.

We present Lightning Attention, the first linear attention implementation that maintains a constant training speed for various sequence lengths under fixed memory consumption. Due to the issue with cumulative summation operations (cumsum), previous linear attention implementations cannot achieve their theoretical advantage in a casual setting. However, this issue can be effectively solved by utilizing different attention calculation strategies to compute the different parts of attention. Specifically, we split the attention calculation into intra-blocks and inter-blocks and use conventional attention computation for intra-blocks and linear attention kernel tricks for inter-blocks. This eliminates the need for cumsum in the linear attention calculation. Furthermore, a tiling technique is adopted through both forward and backward procedures to take full advantage of the GPU hardware. To enhance accuracy while preserving efficacy, we introduce TransNormerLLM (TNL), a new architecture that is tailored to our lightning attention. We conduct rigorous testing on standard and self-collected datasets with varying model sizes and sequence lengths. TNL is notably more efficient than other language models. In addition, benchmark results indicate that TNL performs on par with state-of-the-art LLMs utilizing conventional transformer structures. The source code is released at github.com/OpenNLPLab/TransnormerLLM.

Serving Large Language Models (LLMs) is critical for AI-powered applications but demands substantial computational resources, particularly in memory bandwidth and computational throughput. Low-precision computation has emerged as a key technique to improve efficiency while reducing resource consumption. Existing approaches for generating low-precision kernels are limited to weight bit widths that are powers of two and suffer from suboptimal performance due to high-level GPU programming abstractions. These abstractions restrict critical optimizations, such as fine-grained register management and optimized memory access patterns, which are essential for efficient low-precision computations. In this paper, we introduce a virtual machine (VM) designed for General-Purpose GPU (GPGPU) computing, enabling support for low-precision data types with arbitrary bit widths while maintaining GPU programmability. The proposed VM features a thread-block-level programming model, a hierarchical memory space, a novel algebraic layout system, and extensive support for diverse low-precision data types. VM programs are compiled into highly efficient GPU programs with automatic vectorization and instruction selection. Extensive experiments demonstrate that our VM efficiently supports a full spectrum of low-precision data types, and outperforms state-of-the-art low-precision kernels on their supported types. Compared to existing compilers like Triton and Ladder, as well as hand-optimized kernels such as QuantLLM and Marlin, our VM achieves performance improvements of 1.75x, 2.61x, 1.29x and 1.03x, respectively.

This paper presents a parallel random-search method for reducing additive complexity in fast matrix multiplication. The approach replaces expensive exact evaluation with fast heuristic scoring, including the new Greedy-Intersections strategy. The method runs many independent common subexpression elimination processes in parallel, exploring the search space through random pair substitutions and diverse selection strategies while sharing promising partial solutions. Tested on 164 ternary-coefficient schemes, the method achieves lower addition counts than the state-of-the-art Greedy-Potential on 103 schemes, matches it on 59, and is outperformed on 2. For most schemes, it gives equal or better results while being much faster, making it practical for algorithm exploration. All software and results are open source.

Accurately predicting experimentally realizable 3D molecular crystal structures from their 2D chemical graphs is a long-standing open challenge in computational chemistry called crystal structure prediction (CSP). Efficiently solving this problem has implications ranging from pharmaceuticals to organic semiconductors, as crystal packing directly governs the physical and chemical properties of organic solids. In this paper, we introduce OXtal, a large-scale 100M parameter all-atom diffusion model that directly learns the conditional joint distribution over intramolecular conformations and periodic packing. To efficiently scale OXtal, we abandon explicit equivariant architectures imposing inductive bias arising from crystal symmetries in favor of data augmentation strategies. We further propose a novel crystallization-inspired lattice-free training scheme, Stoichiometric Stochastic Shell Sampling (S^4), that efficiently captures long-range interactions while sidestepping explicit lattice parametrization -- thus enabling more scalable architectural choices at all-atom resolution. By leveraging a large dataset of 600K experimentally validated crystal structures (including rigid and flexible molecules, co-crystals, and solvates), OXtal achieves orders-of-magnitude improvements over prior ab initio machine learning CSP methods, while remaining orders of magnitude cheaper than traditional quantum-chemical approaches. Specifically, OXtal recovers experimental structures with conformer RMSD_1<0.5 Å and attains over 80\% packing similarity rate, demonstrating its ability to model both thermodynamic and kinetic regularities of molecular crystallization.

Computational materials discovery is limited by the high cost of first-principles calculations. Machine learning (ML) potentials that predict energies from crystal structures are promising, but existing methods face computational bottlenecks. Steerable graph neural networks (GNNs) encode geometry with spherical harmonics, respecting atomic symmetries -- permutation, rotation, and translation -- for physically realistic predictions. Yet maintaining equivariance is difficult: activation functions must be modified, and each layer must handle multiple data types for different harmonic orders. We present Facet, a GNN architecture for efficient ML potentials, developed through systematic analysis of steerable GNNs. Our innovations include replacing expensive multi-layer perceptrons (MLPs) for interatomic distances with splines, which match performance while cutting computational and memory demands. We also introduce a general-purpose equivariant layer that mixes node information via spherical grid projection followed by standard MLPs -- faster than tensor products and more expressive than linear or gate layers. On the MPTrj dataset, Facet matches leading models with far fewer parameters and under 10% of their training compute. On a crystal relaxation task, it runs twice as fast as MACE models. We further show SevenNet-0's parameters can be reduced by over 25% with no accuracy loss. These techniques enable more than 10x faster training of large-scale foundation models for ML potentials, potentially reshaping computational materials discovery.

High-performance sparse matrix-matrix (SpMM) multiplication is paramount for science and industry, as the ever-increasing sizes of data prohibit using dense data structures. Yet, existing hardware, such as Tensor Cores (TC), is ill-suited for SpMM, as it imposes strict constraints on data structures that cannot be met by unstructured sparsity found in many applications. To address this, we introduce (S)parse (Ma)trix Matrix (T)ensor Core-accelerated (SMaT): a novel SpMM library that utilizes TCs for unstructured sparse matrices. Our block-sparse library leverages the low-level CUDA MMA (matrix-matrix-accumulate) API, maximizing the performance offered by modern GPUs. Algorithmic optimizations such as sparse matrix permutation further improve performance by minimizing the number of non-zero blocks. The evaluation on NVIDIA A100 shows that SMaT outperforms SotA libraries (DASP, cuSPARSE, and Magicube) by up to 125x (on average 2.6x). SMaT can be used to accelerate many workloads in scientific computing, large-model training, inference, and others.

NVIDIA's 2:4 Sparse Tensor Cores deliver 2x throughput but demand strict 50% pruning -- a ratio that collapses LLM reasoning accuracy (Qwen3: 54% to 15%). Milder (2N-2):2N patterns (e.g., 6:8, 25% pruning) preserve accuracy yet receive no hardware support, falling back to dense execution without any benefit from sparsity. We present SlideSparse, the first system to unlock Sparse Tensor Core acceleration for the (2N-2):2N model family on commodity GPUs. Our Sliding Window Decomposition reconstructs any (2N-2):2N weight block into N-1 overlapping 2:4-compliant windows without any accuracy loss; Activation Lifting fuses the corresponding activation rearrangement into per-token quantization at near-zero cost. Integrated into vLLM, SlideSparse is evaluated across various GPUs (A100, H100, B200, RTX 4090, RTX 5080, DGX-spark), precisions (FP4, INT8, FP8, BF16, FP16), and model families (Llama, Qwen, BitNet). On compute-bound workloads, the measured speedup ratio (1.33x) approaches the theoretical upper-bound N/(N-1)=4/3 at 6:8 weight sparsity in Qwen2.5-7B, establishing (2N-2):2N as a practical path to accuracy-preserving LLM acceleration. Code available at https://github.com/bcacdwk/vllmbench.

Supervised fine-tuning (SFT) data selection is commonly formulated as instance ranking: score each example and retain a top-k subset. However, effective SFT training subsets are often produced through ordered curation recipes, where filtering, mixing, and deduplication operators jointly shape the final data distribution. We formulate this problem as fixed-pool data recipe search: given a raw instruction pool and a library of grounded operators, the goal is to discover an executable recipe that constructs a high-quality selected subset under a limited budget of full SFT evaluations, without generating, rewriting, or augmenting training samples. We introduce AutoSelection, a two-layer solver that decouples fixed-pool materialization based on cached task-, data-, and model-side signals from expensive full evaluation, using warmup probes, realized subset states, local recipe edits, Gaussian-process-assisted ranking, and stagnation-triggered reseeding. Experiments on a 90K instruction pool show that AutoSelection achieves the strongest in-distribution reasoning average across three base models, outperforming full-data training, random recipe search, random top-k, and single-operator selectors. Additional Out-of-distribution graph-reasoning results, search-stability analyses, structural ablations, and 1.5B-to-7B transfer checks further show that recipe structure matters beyond individual selection operators. Code is available at https://github.com/w253/AutoSelection.

Multi-turn LLM serving accumulates dialogue history whose Key-Value (KV) cache grows with every turn and every user, quickly exceeding the model weights themselves and making memory -- not compute -- the binding constraint on throughput. Non-uniform KV compression, which allocates heterogeneous budgets across attention heads, preserves accuracy far better than uniform schemes, yet remains impractical: modern serving stacks assume identical KV lengths across heads, so heterogeneity traps freed memory as page fragmentation, spends up to 25% of prefill time reclaiming scattered pages, and skews GPU workloads that inflate decode latency by up to 1.7times or burn 15--20% of each decode step on re-planning. We observe that this heterogeneity need not be discovered at runtime: head-wise retention follows a two-level structural regularity -- an input-invariant head ranking with narrowly bounded per-head ratios -- that can be calibrated offline from as few as 50 samples. Building on this insight, we present Tangram, a serving framework that statically resolves what prior systems handle dynamically: Budget Reservation fixes each head's post-compression footprint at scheduling time, eliminating page reclamation; Ragged Paging clusters similar-budget heads into independent page tables, turning fragmentation into reclaimable memory; and Ahead-of-Time Load Balancing precomputes balanced GPU partitions with zero runtime planning. Implemented on vLLM, Tangram serves as a drop-in substrate for existing non-uniform compression methods, matching their accuracy while improving end-to-end throughput by up to 2.6times over the full-KV baseline. Our implementation is publicly available at https://github.com/aiha-lab/TANGRAM.

Organic crystal structure prediction (CSP) is a requirement for computational modelling of organic solids, but traditionally costs several CPU-years per molecule. Generative models such as OXtal dramatically reduce this cost by sampling stable organic crystal structures directly. However, OXtal forgoes explicit lattice parametrization in favour of modelling large crops of the bulk material with expensive triangle layers, which can incur a computational cost of minutes per molecule. In this paper, we reduce this to seconds with Clari, a large-scale flow matching model that generates redundancy-free unit cells and replaces triangle layers with pure pair-bias attention. Clari requires only atom types and bonds as input and does not need an RDKit-sanitizable input molecule, which expands its applicability to challenging chemistries such as fullerenes, metal complexes, and atom clusters. We further ablate key design choices such as auxiliary losses, timestep distributions, noise priors, and self-conditioning. On OXtal's test sets, we surpass OXtal's solve rate while obtaining a speedup of 15-30times. Because Clari also models explicit hydrogens, it supports inference-time scaling via direct energy ranking, without any decoration or relaxation step. When generating 150 crystals and selecting the top-30 by energy, we further improve solve rate while maintaining a speedup of 5-8times. We also introduce the CSD Teaching Subset as a new test split of diverse and complex molecules for future benchmarking. Our contributions enable CSP within seconds, making large-scale virtual screening of organic solids practical. Code is available at https://github.com/aspuru-guzik-group/clari.

Large language models (LLMs) have revolutionized natural language processing, albeit at the cost of immense memory and computation requirements. Post-training quantization (PTQ) is becoming the de facto method to reduce the memory footprint and improve the inference throughput of LLMs. In this work, we aim to push the upper limit of LLM PTQ by optimizing the weight rounding parameters with the block reconstruction technique, a predominant method in previous vision models. We propose TesseraQ, a new state-of-the-art PTQ technique, to quantize the weights of LLMs to ultra-low bits. To effectively optimize the rounding in LLMs and stabilize the reconstruction process, we introduce progressive adaptive rounding. This approach iteratively transits the soft rounding variables to hard variables during the reconstruction process. Additionally, we optimize the dequantization scale parameters to fully leverage the block reconstruction technique. We demonstrate that TesseraQ can be seamlessly integrated with existing scaling or clipping-based PTQ algorithms such as AWQ and OmniQuant, significantly enhancing their performance and establishing a new state-of-the-art. For instance, when compared to AWQ, TesseraQ improves the wikitext2 perplexity from 14.65 to 6.82 and average downstream accuracy from 50.52 to 59.27 with 2-bit weight-only quantization of LLaMA-2-7B. Across a range of quantization schemes, including W2A16, W3A16, W3A3, and W4A4, TesseraQ consistently exhibits superior performance.

Learning physical models from spatiotemporal data requires simulating systems of partial differential equations (PDEs) and differentiating through their solution. Upon spatial discretization, these models give rise to stiff dynamical systems that require repeatedly solving large, sparse linear systems. Traditional scientific computing frameworks are largely CPU-based and require problem-specific tuning to accelerate, scale, and differentiate. In this work, we introduce diff-soup, a differentiable, sparse-oriented, unified PDE suite for GPU-native simulation and inference of large, stiff dynamical systems. Built in JAX, diff-soup provides 1) a fully differentiable design for problems with sparse structure, 2) scaling to large problems through the NVIDIA cuDSS sparse direct solver with model and data multi-GPU parallelism, and 3) end-to-end PDE-constrained optimization, from classical statistical inference to embedded deep learning. On stiff PDE benchmarks, diff-soup outperforms established CPU- and GPU-based frameworks by one to two orders of magnitude in both forward solves and gradients. We demonstrate both a classical Bayesian inference workflow, identifying constitutive relationships, and a modern deep learning workflow, training a neural field for the catalyst activity of a three-dimensional packed bed reactor. We provide diff-soup as an open-source repository to facilitate research in computational science and engineering.

Large language models make weight storage and memory traffic major inference costs, motivating low-precision formats that represent each weight with only a few bits. Such formats use a scale to map floating-point values into a small codebook; NVFP4 improves local range utilization by letting every 16 E2M1 weights share an E4M3 block scale. Choosing that scale is difficult in GPTQ because quantizing one column updates those that follow, so evaluating a block independently can misestimate its final reconstruction error. Large models pose a second challenge: full-precision weights, calibration activations, and second-order state cannot all remain on one accelerator, while assigning complete layers to devices leaves each time-consuming layer solve serial. We introduce Schur Replay, a scale-selection algorithm that reproduces the GPTQ updates caused by each block scale and scores the resulting block error after accounting for compensation from unquantized columns. Separately, our execution infrastructure keeps only the active layer resident, tiers activations across device, host, and disk, retires full-precision layers after export, and distributes independent output rows across tensor-parallel ranks. Together, the algorithm and infrastructure attain 99.35% and 100.84% question-weighted recovery from BF16 across seven benchmarks on Qwen3.5-397B-A17B and Llama-3.3-70B-Instruct. On the 397B model, the infrastructure reduces measured per-layer time by 15.17times over ModelOpt and 23.14times over LLM Compressor, with lower memory used per GPU.

Accurately identifying the synthesis conditions of metal-organic frameworks (MOFs) is essential for guiding experimental design, yet remains challenging because relevant information in the literature is often scattered, inconsistent, and difficult to interpret. We present MOFh6, a large language model driven system that reads raw articles or crystal codes and converts them into standardized synthesis tables. It links related descriptions across paragraphs, unifies ligand abbreviations with full names, and outputs structured parameters ready for use. MOFh6 achieved 99% extraction accuracy, resolved 94.1% of abbreviation cases across five major publishers, and maintained a precision of 0.93 +/- 0.01. Processing a full text takes 9.6 s, locating synthesis descriptions 36 s, with 100 papers processed for USD 4.24. By replacing static database lookups with real-time extraction, MOFh6 reshapes MOF synthesis research, accelerating the conversion of literature knowledge into practical synthesis protocols and enabling scalable, data-driven materials discovery.

Monolithic serving with chunked prefill improves GPU utilization by batching prefill and decode together, but suffers from fine-grained phase interference. Engine-level prefill-decode (PD) disaggregation avoids interference but incurs higher hardware and coordination overhead. Prior intra-GPU disaggregation approaches multiplex prefill and decode within a single GPU, using SLO-based tuning guided by heuristics from offline profiling or reactive feedback loops. However, these methods respond reactively to performance issues rather than anticipating them, limiting adaptability under dynamic workloads. We ask: can we achieve proactive intra-GPU disaggregation that adapts effectively to dynamic workloads? The key challenge lies in managing the conflicting resource demands of prefill and decode under varying conditions. We first show that GPU resources exhibit diminishing returns -- beyond a saturation point, more allocation yields minimal latency benefit. Second, we observe that memory bandwidth contention becomes a critical bottleneck. These insights motivate a design that dynamically partitions GPU resources across prefill and decode phases, while jointly considering compute capacity, memory footprint, and bandwidth contention. Evaluated on diverse LLMs and workloads, our system Nexus achieves up to 2.2x higher throughput, 20x lower TTFT, and 2.5x lower TBT than vLLM; outperforms SGLang by up to 2x; and matches or exceeds disaggregated vLLM.

Speculative decoding accelerates memory-bound LLM decoding with a lightweight drafter, and parallel drafters extend this speedup by drafting a whole block in one forward pass. However, it remains unclear whether their released systems (stock) attain the full speedup that parallel drafting permits. We identify three challenges. First, with one request, each step accepts few tokens but reads every target weight. Second, with batching, per-request verification work roughly halves the speedup over autoregressive (AR) decoding. Third, speculative decoding is deployment-specific, and no universal optimization fits every serving regime, drafter, target model and GPU. To address these challenges, we present SpecPilot, an autonomous agentic loop that discovers algorithms and systems optimizations for each deployment. In each round, a cost model locates the largest gaps between the current system and its ceiling. Parallel agents explore directions and integrate the successful ones. Token forcing checks every output token against stock to detect reward hacking. A structured memory carries validated mechanisms to new rounds and deployments. SpecPilot discovered a general lossless 12-bit weight format, tree verification for hybrid recurrent targets, two-level verification and three batching mechanisms. We evaluate it across four target models, three drafters, two GPU platforms and five benchmarks. Without training or quality loss, it raises the speedup over AR from stock's 4.46times to 10.87times with one request, and from 1.94times to 3.93times with batching.

Large language models (LLMs) face low hardware efficiency during decoding, especially for long-context reasoning tasks. This paper introduces Step-3, a 321B-parameter VLM with hardware-aware model-system co-design optimized for minimizing decoding costs. Step-3 innovates in two key dimensions: (1) A novel Multi-Matrix Factorization Attention (MFA) mechanism that significantly reduces both KV cache size and computation while maintaining high attention expressiveness, and (2) Attention-FFN Disaggregation (AFD), a distributed inference system that decouples attention and Feed-Forward Network (FFN) layers into specialized subsystems. This co-design achieves unprecedented cost efficiency: Step-3 significantly reduces theoretical decoding costs compared with models like DeepSeek-V3 and Qwen3 MoE 235B, with the gains widening at longer context. Step-3 achieves low cost while activating 38B parameters per token (more than DeepSeek-V3 and Qwen3 MoE 235B), demonstrating that hardware-aligned attention arithmetic intensity, MoE sparsity, and AFD are critical to cost-effectiveness. We perform a head-to-head comparison with DeepSeek-V3 in its favorable scenarios. Our implementation on Hopper GPUs achieves a decoding throughput of up to 4,039 tokens per second per GPU under 50ms TPOT SLA (4K context, FP8, no MTP). It is higher than DeepSeek-V3's 2,324 in the same setup and sets a new Pareto frontier for LLM decoding.