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Multimodal scientific reasoning remains a significant challenge for large language models (LLMs), particularly in chemistry, where problem-solving relies on symbolic diagrams, molecular structures, and structured visual data. Here, we…

Chemical reasoning inherently integrates visual, textual, and symbolic modalities, yet existing benchmarks rarely capture this complexity, often relying on simple image-text pairs with limited chemical semantics. As a result, the actual…

Chemical reasoning usually involves complex, multi-step processes that demand precise calculations, where even minor errors can lead to cascading failures. Furthermore, large language models (LLMs) encounter difficulties handling…

Large vision-language models (LVLMs) have made substantial advances in reasoning tasks at the Olympiad level. Nevertheless, current Olympiad-level multimodal reasoning benchmarks for these models often emphasize single-image analysis and…

The automation of chemical research through self-driving laboratories (SDLs) promises to accelerate scientific discovery, yet the reliability and granular performance of the underlying AI agents remain critical, under-examined challenges.…

The chemical reaction recommendation is to select proper reaction condition parameters for chemical reactions, which is pivotal to accelerating chemical science. With the rapid development of large language models (LLMs), there is growing…

With the widespread application of multimodal large language models in scientific intelligence, there is an urgent need for more challenging evaluation benchmarks to assess their ability to understand complex scientific data. Scientific…

Organic reaction mechanisms are the stepwise elementary reactions by which reactants form intermediates and products, and are fundamental to understanding chemical reactivity and designing new molecules and reactions. Although large…

We introduce ChemPro, a progressive benchmark with 4100 natural language question-answer pairs in Chemistry, across 4 coherent sections of difficulty designed to assess the proficiency of Large Language Models (LLMs) in a broad spectrum of…

Current benchmarks for evaluating the chemical reasoning capabilities of Large Language Models (LLMs) are limited by oversimplified tasks, lack of process-level evaluation, and misalignment with expert-level chemistry skills. To address…

Recent progress in multimodal graph neural networks has demonstrated that augmenting atomic XYZ geometries with textual chemical descriptors can enhance predictive accuracy across a range of electronic and thermodynamic properties. However,…

We present AMO-Bench, an Advanced Mathematical reasoning benchmark with Olympiad level or even higher difficulty, comprising 50 human-crafted problems. Existing benchmarks have widely leveraged high school math competitions for evaluating…

While showing impressive performance on various kinds of learning tasks, it is yet unclear whether deep learning models have the ability to robustly tackle reasoning tasks. than by learning the underlying reasoning process that is actually…

Recent advances in large language models have enabled AI systems to achieve expert-level performance on domain-specific scientific tasks, yet these systems remain narrow and handcrafted. We introduce SciAgent, a unified multi-agent system…

In this paper, we present NEMO, a system that translates Natural-language descriptions of decision problems into formal Executable Mathematical Optimization implementations, operating collaboratively with users or autonomously. Existing…

While large language models (LLMs) with Chain-of-Thought (CoT) reasoning excel in mathematics and coding, their potential for systematic reasoning in chemistry, a domain demanding rigorous structural analysis for real-world tasks like drug…

Multimodal large language models (MLLMs) have made impressive progress in many applications in recent years. However, chemical MLLMs that can handle cross-modal understanding and generation remain underexplored. To fill this gap, we propose…

As Large Language Models (LLMs) gain agentic abilities, they will have to navigate complex multi-agent scenarios, interacting with human users and other agents in cooperative and competitive settings. This will require new reasoning skills,…

Large Language Models (LLMs) have achieved remarkable success and have been applied across various scientific fields, including chemistry. However, many chemical tasks require the processing of visual information, which cannot be…

We introduce ECHo (Event Causality Inference via Human-Centric Reasoning), a diagnostic dataset of event causality inference grounded in visio-linguistic social scenarios. ECHo employs real-world human-centric deductive information building…