Daily Papers

As a fundamental task in computational chemistry, retrosynthesis prediction aims to identify a set of reactants to synthesize a target molecule. Existing template-free approaches only consider the graph structures of the target molecule, which often cannot generalize well to rare reaction types and large molecules. Here, we propose T-Rex, a text-assisted retrosynthesis prediction approach that exploits pre-trained text language models, such as ChatGPT, to assist the generation of reactants. T-Rex first exploits ChatGPT to generate a description for the target molecule and rank candidate reaction centers based both the description and the molecular graph. It then re-ranks these candidates by querying the descriptions for each reactants and examines which group of reactants can best synthesize the target molecule. We observed that T-Rex substantially outperformed graph-based state-of-the-art approaches on two datasets, indicating the effectiveness of considering text information. We further found that T-Rex outperformed the variant that only use ChatGPT-based description without the re-ranking step, demonstrate how our framework outperformed a straightforward integration of ChatGPT and graph information. Collectively, we show that text generated by pre-trained language models can substantially improve retrosynthesis prediction, opening up new avenues for exploiting ChatGPT to advance computational chemistry. And the codes can be found at https://github.com/lauyikfung/T-Rex.

We introduce T-Rex, an interactive object counting model designed to first detect and then count any objects. We formulate object counting as an open-set object detection task with the integration of visual prompts. Users can specify the objects of interest by marking points or boxes on a reference image, and T-Rex then detects all objects with a similar pattern. Guided by the visual feedback from T-Rex, users can also interactively refine the counting results by prompting on missing or falsely-detected objects. T-Rex has achieved state-of-the-art performance on several class-agnostic counting benchmarks. To further exploit its potential, we established a new counting benchmark encompassing diverse scenarios and challenges. Both quantitative and qualitative results show that T-Rex possesses exceptional zero-shot counting capabilities. We also present various practical application scenarios for T-Rex, illustrating its potential in the realm of visual prompting.

Verifying textual claims against structured tabular data is a critical yet challenging task in Natural Language Processing with broad real-world impact. While recent advances in Large Language Models (LLMs) have enabled significant progress in table fact-checking, current solutions remain inaccessible to non-experts. We introduce T-REX (T-REX: Table -- Refute or Entail eXplainer), the first live, interactive tool for claim verification over multimodal, multilingual tables using state-of-the-art instruction-tuned reasoning LLMs. Designed for accuracy and transparency, T-REX empowers non-experts by providing access to advanced fact-checking technology. The system is openly available online.

The ability to react dynamically to tactile signals has long been considered crucial to agile human-level dexterity. Yet contemporary learning-based Vision-Language-Action (VLA) models for robotic manipulation generally either overlook the tactile modality or are limited to encoders with static cues, due in part to the scarcity of diverse training data and standardized evaluation, architectural constraints in current VLA models, and limitations of static tactile encoders. In this paper, we push the frontier of tactile-reactive manipulation by addressing all of these limitations. We propose a large-scale, 100-hour tactile-rich dataset collected via a novel, data-efficient recipe that prioritizes elementary motor primitives. To effectively exploit naturally high-frequency touch signals without sacrificing the existing capabilities of existing VLAs, we introduce a variable-rate Mixture-of-Transformers (MoT) architecture equipped with a novel temporal tactile VQ-VAE encoder. We demonstrate the effectiveness of tactile-reactive policies on 12 manipulation tasks requiring delicate force control and deformable object manipulation, achieving over 30% higher average success rate than the strongest baseline.

Object detection methods have evolved from closed-set to open-set paradigms over the years. Current open-set object detectors, however, remain constrained by their exclusive reliance on positive indicators based on given prompts like text descriptions or visual exemplars. This positive-only paradigm experiences consistent vulnerability to visually similar but semantically different distractors. We propose T-Rex-Omni, a novel framework that addresses this limitation by incorporating negative visual prompts to negate hard negative distractors. Specifically, we first introduce a unified visual prompt encoder that jointly processes positive and negative visual prompts. Next, a training-free Negating Negative Computing (NNC) module is proposed to dynamically suppress negative responses during the probability computing stage. To further boost performance through fine-tuning, our Negating Negative Hinge (NNH) loss enforces discriminative margins between positive and negative embeddings. T-Rex-Omni supports flexible deployment in both positive-only and joint positive-negative inference modes, accommodating either user-specified or automatically generated negative examples. Extensive experiments demonstrate remarkable zero-shot detection performance, significantly narrowing the performance gap between visual-prompted and text-prompted methods while showing particular strength in long-tailed scenarios (51.2 AP_r on LVIS-minival). This work establishes negative prompts as a crucial new dimension for advancing open-set visual recognition systems.

We present T-Rex2, a highly practical model for open-set object detection. Previous open-set object detection methods relying on text prompts effectively encapsulate the abstract concept of common objects, but struggle with rare or complex object representation due to data scarcity and descriptive limitations. Conversely, visual prompts excel in depicting novel objects through concrete visual examples, but fall short in conveying the abstract concept of objects as effectively as text prompts. Recognizing the complementary strengths and weaknesses of both text and visual prompts, we introduce T-Rex2 that synergizes both prompts within a single model through contrastive learning. T-Rex2 accepts inputs in diverse formats, including text prompts, visual prompts, and the combination of both, so that it can handle different scenarios by switching between the two prompt modalities. Comprehensive experiments demonstrate that T-Rex2 exhibits remarkable zero-shot object detection capabilities across a wide spectrum of scenarios. We show that text prompts and visual prompts can benefit from each other within the synergy, which is essential to cover massive and complicated real-world scenarios and pave the way towards generic object detection. Model API is now available at https://github.com/IDEA-Research/T-Rex.

Full-parameter post-training of trillion-parameter-scale MoE models introduces substantial system-level challenges for large-scale distributed training, including severe memory pressure, non-overlapped communication overhead, and inefficient kernel execution. While most large-scale LLM training systems are built around GPU-based clusters, this report presents an end-to-end optimization practice on the Ascend NPU SuperPOD. Using the DeepSeek-V4 model family as the target workload, we develop a hierarchical optimization framework spanning model-level parallelism, computation-communication orchestration, and low-level kernel execution. The resulting system achieves 34.22% Model FLOPs Utilization (MFU) with a 2.93x improvement over the open-source baseline recipe while maintaining training stability. Building on this optimized infrastructure, we further establish a CPT and SFT workflow for complex Operations Research (OR) tasks. We refer to the integrated framework as SLAI T-Rex. Using DeepSeek-V4-Flash, we develop OR-oriented CPT and SFT data pipelines that combine collected domain resources with solver-verified synthetic optimization documents. The resulting dataset contains 10K high-quality SFT samples spanning four task categories and three problem representations. The specialized model achieves the highest average zero-shot Pass@1 score among the evaluated models, reaching 71.81% and outperforming GPT-5.4-Mini and the base DeepSeek-V4-Flash model by 3.98 and 11.27 percentage points, respectively. Overall, this work demonstrates a full-stack pathway from efficient trillion-parameter model post-training on Ascend infra to domain-specialized Flash models for solver-grounded mathematical modeling, advancing frontier-model systems for complex reasoning.

We consider the problem of training a deep neural network on a given classification task, e.g., ImageNet-1K (IN1K), so that it excels at both the training task as well as at other (future) transfer tasks. These two seemingly contradictory properties impose a trade-off between improving the model's generalization and maintaining its performance on the original task. Models trained with self-supervised learning tend to generalize better than their supervised counterparts for transfer learning; yet, they still lag behind supervised models on IN1K. In this paper, we propose a supervised learning setup that leverages the best of both worlds. We extensively analyze supervised training using multi-scale crops for data augmentation and an expendable projector head, and reveal that the design of the projector allows us to control the trade-off between performance on the training task and transferability. We further replace the last layer of class weights with class prototypes computed on the fly using a memory bank and derive two models: t-ReX that achieves a new state of the art for transfer learning and outperforms top methods such as DINO and PAWS on IN1K, and t-ReX* that matches the highly optimized RSB-A1 model on IN1K while performing better on transfer tasks. Code and pretrained models: https://europe.naverlabs.com/t-rex

Despite the growing interest in open-vocabulary object detection in recent years, most existing methods rely heavily on manually curated fine-grained training datasets as well as resource-intensive layer-wise cross-modal feature extraction. In this paper, we propose HDINO, a concise yet efficient open-vocabulary object detector that eliminates the dependence on these components. Specifically, we propose a two-stage training strategy built upon the transformer-based DINO model. In the first stage, noisy samples are treated as additional positive object instances to construct a One-to-Many Semantic Alignment Mechanism(O2M) between the visual and textual modalities, thereby facilitating semantic alignment. A Difficulty Weighted Classification Loss (DWCL) is also designed based on initial detection difficulty to mine hard examples and further improve model performance. In the second stage, a lightweight feature fusion module is applied to the aligned representations to enhance sensitivity to linguistic semantics. Under the Swin Transformer-T setting, HDINO-T achieves 49.2 mAP on COCO using 2.2M training images from two publicly available detection datasets, without any manual data curation and the use of grounding data, surpassing Grounding DINO-T and T-Rex2 by 0.8 mAP and 2.8 mAP, respectively, which are trained on 5.4M and 6.5M images. After fine-tuning on COCO, HDINO-T and HDINO-L further achieve 56.4 mAP and 59.2 mAP, highlighting the effectiveness and scalability of our approach. Code and models are available at https://github.com/HaoZ416/HDINO.

OpenAI's ChatGPT Atlas introduces new capabilities for web interaction, enabling the model to analyze webpages, process user intents, and execute cursor and keyboard inputs directly within the browser. While its capacity for information retrieval tasks has been demonstrated, its performance in dynamic, interactive environments remains less explored. In this study, we conduct an early evaluation of Atlas's web interaction capabilities using browser-based games as test scenarios, including Google's T-Rex Runner, Sudoku, Flappy Bird, and Stein.world. We employ in-game performance scores as quantitative metrics to assess performance across different task types. Our results show that Atlas performs strongly in logical reasoning tasks like Sudoku, completing puzzles significantly faster than human baselines, but struggles substantially in real-time games requiring precise timing and motor control, often failing to progress beyond initial obstacles. These findings suggest that while Atlas demonstrates capable analytical processing, there remain notable limitations in dynamic web environments requiring real-time interaction. The website of our project can be found at https://atlas-game-eval.github.io.

Human demonstrations offer a scalable alternative to costly robot data collection for dexterous manipulation, but most human datasets lack force measurements. Dexterous manipulation requires not only visual and proprioceptive understanding but also the ability to anticipate and regulate interaction forces. To scale force-aware human-robot co-training, we introduce EgoForce, a large-scale human tactile dataset capturing force-rich manipulation experience, and combine it with robot demonstrations for pretraining. We present FACT, a robot foundation model that cascades from prospective visual planning to force-aware refinement for dexterous manipulation. FACT comprises two jointly trained components. A Track-Guided Coarse Planner jointly predicts actions, future video, and visual tracks. Future video and visual tracks also provide a shared task representation that facilitates cross-embodiment knowledge transfer and coarse action generation. Building on this coarse plan, a Force-Action Joint Refiner jointly predicts future force and refines the coarse action, allowing anticipated force and action to shape each other during refinement. We evaluate the model on ten tasks requiring fine-grained coordination and force feedback, including tool use, musical instruments, and precision laboratory procedures. Using as few as 10 robot trajectories with 90 human trajectories for fine-tuning, FACT outperforms both baselines, with success-rate gains of up to 60 percentage points over T-Rex. Ablations show that force supervision in human pretraining data is crucial for downstream robot performance after fine-tuning, while visual track prediction and training with future-force prediction improve dexterous execution. Experiments varying the human-robot data ratio during fine-tuning further suggest that FACT learns from human demonstrations nearly as effectively as from robot demonstrations.

Deep generative models based on neural differential equations have quickly become the state-of-the-art for numerous generation tasks across many different applications. These models rely on ODE/SDE solvers which integrate from a prior distribution to the data distribution. In many applications it is highly desirable to then integrate in the other direction. The standard solvers, however, accumulate discretization errors which don't align with the forward trajectory, thereby prohibiting an exact inversion. In applications where the precision of the generative model is paramount this inaccuracy in inversion is often unacceptable. Current approaches to solving the inversion of these models results in significant downstream issues with poor stability and low-order of convergence; moreover, they are strictly limited to the ODE domain. In this work, we propose a new family of reversible exponential (stochastic) Runge-Kutta solvers which we refer to as Rex developed by an application of Lawson methods to convert any explicit (stochastic) Runge-Kutta scheme into a reversible one. In addition to a rigorous theoretical analysis of the proposed solvers, we also empirically demonstrate the utility of Rex on improving the sampling of Boltzmann distributions with flow models, and improving image generation and editing capabilities with diffusion models.

Reasoning-focused large language models (LLMs) have advanced in many NLP tasks, yet their evaluation remains challenging: final answers alone do not expose the intermediate reasoning steps, making it difficult to determine whether a model truly reasons correctly and where failures occur, while existing multi-hop QA benchmarks lack step-level annotations for diagnosing reasoning failures. To address this gap, we propose Omanic, an open-domain multi-hop QA resource that provides decomposed sub-questions and intermediate answers as structural annotations for analyzing reasoning processes. It contains 10,296 machine-generated training examples (OmanicSynth) and 967 expert-reviewed human-annotated evaluation examples (OmanicBench). Systematic evaluations show that state-of-the-art LLMs achieve only 73.11% multiple-choice accuracy on OmanicBench, confirming its high difficulty. Stepwise analysis reveals that CoT's performance hinges on factual completeness, with its gains diminishing under knowledge gaps and errors amplifying in later hops. Additionally, supervised fine-tuning on OmanicSynth brings substantial transfer gains (7.41 average points) across six reasoning and math benchmarks, validating the dataset's quality and further supporting the effectiveness of OmanicSynth as supervision for reasoning-capability transfer. We release the data at https://huggingface.co/datasets/li-lab/Omanic and the code at https://github.com/XiaojieGu/Omanic.

While Large Language Models (LLMs) have empowered AI research agents to perform isolated scientific tasks, automating complex, real-world workflows, such as LLM training, remains a significant challenge. In this paper, we introduce TREX, a multi-agent system that automates the entire LLM training life-cycle. By orchestrating collaboration between two core modules-the Researcher and the Executor-the system seamlessly performs requirement analysis, open-domain literature and data research, formulation of training strategies, preparation of data recipes, and model training and evaluation. The multi-round experimental process is modeled as a search tree, enabling the system to efficiently plan exploration paths, reuse historical results, and distill high-level insights from iterative trials. To evaluate the capability of automated LLM training, we construct FT-Bench, a benchmark comprising 10 tasks derived from real-world scenarios, ranging from optimizing fundamental model capabilities to enhancing performance on domain-specific tasks. Experimental results demonstrate that the TREX agent consistently optimizes model performance on target tasks.

Building effective tokenizers for multilingual Large Language Models (LLMs) requires careful control over language-specific data mixtures. While a tokenizer's compression performance critically affects the efficiency of LLM training and inference, existing approaches rely on heuristics or costly large-scale searches to determine optimal language ratios. We introduce Tokenizer Regression for Optimal Data MiXture (TREX), a regression-based framework that efficiently predicts the optimal data mixture for tokenizer training. TREX trains small-scale proxy tokenizers on random mixtures, gathers their compression statistics, and learns to predict compression performance from data mixtures. This learned model enables scalable mixture search before large-scale tokenizer training, mitigating the accuracy-cost trade-off in multilingual tokenizer design. Tokenizers trained with TReX's predicted mixtures outperform mixtures based on LLaMA3 and uniform distributions by up to 12% in both inand out-of-distribution compression efficiency, demonstrating strong scalability, robustness, and practical effectiveness.

Recently, it has been found that monolingual English language models can be used as knowledge bases. Instead of structural knowledge base queries, masked sentences such as "Paris is the capital of [MASK]" are used as probes. We translate the established benchmarks TREx and GoogleRE into 53 languages. Working with mBERT, we investigate three questions. (i) Can mBERT be used as a multilingual knowledge base? Most prior work only considers English. Extending research to multiple languages is important for diversity and accessibility. (ii) Is mBERT's performance as knowledge base language-independent or does it vary from language to language? (iii) A multilingual model is trained on more text, e.g., mBERT is trained on 104 Wikipedias. Can mBERT leverage this for better performance? We find that using mBERT as a knowledge base yields varying performance across languages and pooling predictions across languages improves performance. Conversely, mBERT exhibits a language bias; e.g., when queried in Italian, it tends to predict Italy as the country of origin.

In this work, we benchmark various graph-based retrieval-augmented generation (RAG) systems across a broad spectrum of query types, including OLTP-style (fact-based) and OLAP-style (thematic) queries, to address the complex demands of open-domain question answering (QA). Traditional RAG methods often fall short in handling nuanced, multi-document synthesis tasks. By structuring knowledge as graphs, we can facilitate the retrieval of context that captures greater semantic depth and enhances language model operations. We explore graph-based RAG methodologies and introduce TREX, a novel, cost-effective alternative that combines graph-based and vector-based retrieval techniques. Our benchmarking across four diverse datasets highlights the strengths of different RAG methodologies, demonstrates TREX's ability to handle multiple open-domain QA types, and reveals the limitations of current evaluation methods. In a real-world technical support case study, we demonstrate how TREX solutions can surpass conventional vector-based RAG in efficiently synthesizing data from heterogeneous sources. Our findings underscore the potential of augmenting large language models with advanced retrieval and orchestration capabilities, advancing scalable, graph-based AI solutions.

Data attribution methods for Language Models (LMs) are typically evaluated using downstream tasks like fact retrieval. However, existing evaluations vary multiple dataset properties simultaneously, making it impossible to isolate exactly why an attribution algorithm fails. To diagnose these failures, we explore the design space of LLM data attribution, with a primary focus on evaluation. We introduce the Controlled Attribution Benchmark (CATT) for fact tracing, in which we fine-tune LLMs on entirely fictitious knowledge, providing unambiguous ground truth for attribution. This synthetic setup allows us to systematically alter one dataset configuration at a time, such as document redundancy and lexical distractors. With this configurable evaluation, we demonstrate that redundancy and distractors consistently degrade attribution performance. Rather than proposing a new estimator, we examine two design choices that are underexplored: the loss used to compute gradients and how per-token attribution scores are aggregated into a document score. We find that the true causal evidence within a training document is highly localized, but standard methods dilute this evidence into noise by averaging attribution scores across the entire document. We find that replacing standard cross-entropy loss gradients with the negative log-odds gradients surfaces the critical tokens from other uninformative ones. We can then aggregate only the top token scores to improve ground truth recall by 35 to 72 percentage points across multiple baselines on our diagnostic benchmark. The negative log-odds correction also generalizes to FTRACE-TREX, improving counterfactual retraining performance for every method we test, by up to 4.9x.

Influence estimation analyzes how changes to the training data can lead to different model predictions; this analysis can help us better understand these predictions, the models making those predictions, and the data sets they're trained on. However, most influence-estimation techniques are designed for deep learning models with continuous parameters. Gradient-boosted decision trees (GBDTs) are a powerful and widely-used class of models; however, these models are black boxes with opaque decision-making processes. In the pursuit of better understanding GBDT predictions and generally improving these models, we adapt recent and popular influence-estimation methods designed for deep learning models to GBDTs. Specifically, we adapt representer-point methods and TracIn, denoting our new methods TREX and BoostIn, respectively; source code is available at https://github.com/jjbrophy47/tree_influence. We compare these methods to LeafInfluence and other baselines using 5 different evaluation measures on 22 real-world data sets with 4 popular GBDT implementations. These experiments give us a comprehensive overview of how different approaches to influence estimation work in GBDT models. We find BoostIn is an efficient influence-estimation method for GBDTs that performs equally well or better than existing work while being four orders of magnitude faster. Our evaluation also suggests the gold-standard approach of leave-one-out (LOO) retraining consistently identifies the single-most influential training example but performs poorly at finding the most influential set of training examples for a given target prediction.

We compare the performance of different methodologies for finding the ground state of the molecule BeH2. We implement adaptive, tetris-adaptive variational quantum eigensolver (VQE), and entanglement forging to reduce computational resource requirements. We run VQE experiments on IBM quantum processing units and use error mitigation, including twirled readout error extinction (TREX) and zero-noise extrapolation (ZNE) to reduce noise. Our results affirm the usefulness of VQE on noisy quantum hardware and pave the way for the usage of VQE related methods for large molecules.