arXiv subjects

Qian Tan

Publications and source records attributed to Qian Tan.

8 recordsLinked to original sources

arXiv2026

MolGVR: A Chemistry-Grounded Framework for Text-to-Molecule Generation

Text-to-molecule generation is typically formulated as a one-shot sequence generation problem, where a model directly maps target descriptions to molecular representations. However, molecular descriptions often contain informative structural constraints, and violating such constraints can change the molecular identity. This makes chemical verification and error correction important but underexplored. To fill this gap, we propose MolGVR, a chemistry-grounded Generator--Verifier--Refiner framework. The Generator infers structural evidence and generates candidate molecules. The Verifier addresses the lack of chemical validation by converting descriptions into chemical constraints and checking candidates against them. The Refiner addresses generation failures by revising candidates rejected by the Verifier. Experiments on ChEBI-20 and PCDes show that MolGVR improves exact-match performance. These results suggest that coupling generation with executable verification and feedback-guided refinement is an effective way to improve text-to-molecule generation.

cs.LG↗

arXiv2026

Adaptive FastOPD: Progress-Aware Rollout Horizon Expansion for Efficient On-Policy Distillation

On-policy distillation (OPD) provides dense teacher supervision along student-generated trajectories, but its online rollout process incurs substantial computational cost, particularly when a few long responses delay batch completion. Existing acceleration methods typically control rollout length using fixed budgets or absolute teacher--student agreement thresholds, which may not reflect learning progress across different models and training stages. We propose Adaptive FastOPD, a progress-aware strategy that expands the rollout horizon only when learning near the current boundary region has plateaued and the current horizon is sufficiently utilized. The former is determined from four teacher--student signals measured relative to their values upon entering each horizon, making expansion responsive to stage-specific progress rather than a predefined step interval or an absolute threshold on the raw agreement signals, while the latter prevents a small number of long responses from triggering increases in rollout cost. Across two teacher--student pairs, Adaptive FastOPD achieves the highest average performance while reducing training time by 49.1--71.2\% relative to OPD 15K, and remains robust across a range of hyperparameter settings.

cs.LG↗

arXiv2026

OmniMatBench: A Human-Calibrated Multimodal Reasoning Benchmark Across 19 Materials Science Subfields

As multimodal language models play an increasingly important role in scientific research, materials science offers a critical testbed due to its interdisciplinary, multimodal, and application-driven nature. However, existing materials benchmarks mainly focus on property prediction, knowledge QA, or characterization understanding, leaving the broader reasoning process from materials knowledge to application underexplored. To fill this gap, we present OmniMatBench, a human-calibrated multimodal reasoning benchmark for materials science. OmniMatBench contains 3,171 expert-curated QA and calculation problems across 19 materials-science subfields, spanning fundamental materials knowledge, structural and engineering materials, materials processing and manufacturing, and functional and applied materials. We evaluate 13 open-source and closed-source MLLMs and find that the best model achieves only a 0.372 overall score, revealing a substantial gap in current materials-science reasoning. Further analysis shows strong variation across subfields, fixed reasoning heuristics, uneven materials knowledge, and limited high-level knowledge application under formula-, retrieval-, and code-assisted settings. OmniMatBench provides crucial insights into the capabilities and limitations of current MLLMs and establishes a foundation for reliable AI assistants in materials-science research.

cs.AI↗

arXiv2026

Mitigating Cultural Bias in LLMs via Multi-Agent Cultural Debate

Large language models (LLMs) exhibit systematic Western-centric bias, yet whether prompting in non-Western languages (e.g., Chinese) can mitigate this remains understudied. Answering this question requires rigorous evaluation and effective mitigation, but existing approaches fall short on both fronts: evaluation methods force outputs into predefined cultural categories without a neutral option, while mitigation relies on expensive multi-cultural corpora or agent frameworks that use functional roles (e.g., Planner--Critique) lacking explicit cultural representation. To address these gaps, we introduce CEBiasBench, a Chinese--English bilingual benchmark, and Multi-Agent Vote (MAV), which enables explicit ``no bias'' judgments. Using this framework, we find that Chinese prompting merely shifts bias toward East Asian perspectives rather than eliminating it. To mitigate such persistent bias, we propose Multi-Agent Cultural Debate (MACD), a training-free framework that assigns agents distinct cultural personas and orchestrates deliberation via a "Seeking Common Ground while Reserving Differences" strategy. Experiments demonstrate that MACD achieves 57.6% average No Bias Rate evaluated by LLM-as-judge and 86.0% evaluated by MAV (vs. 47.6% and 69.0% baseline using GPT-4o as backbone) on CEBiasBench and generalizes to the Arabic CAMeL benchmark, confirming that explicit cultural representation in agent frameworks is essential for cross-cultural fairness.

cs.LG↗

arXiv2025

ChemMLLM: Chemical Multimodal Large Language Model

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 ChemMLLM, a unified chemical multimodal large language model for molecule understanding and generation. Also, we design five multimodal tasks across text, molecular SMILES strings, and image, and curate the datasets. We benchmark ChemMLLM against a range of general leading MLLMs and Chemical LLMs on these tasks. Experimental results show that ChemMLLM achieves superior performance across all evaluated tasks. For example, in molecule image optimization task, ChemMLLM outperforms the best baseline (GPT-4o) by 116.75\% (4.27 vs 1.97 property improvement). The code is publicly available at https://github.com/bbsbz/ChemMLLM.git.

cs.LG↗

arXiv2024

ChemVLM: Exploring the Power of Multimodal Large Language Models in Chemistry Area

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 successfully handled by existing chemical LLMs. This brings a growing need for models capable of integrating multimodal information in the chemical domain. In this paper, we introduce \textbf{ChemVLM}, an open-source chemical multimodal large language model specifically designed for chemical applications. ChemVLM is trained on a carefully curated bilingual multimodal dataset that enhances its ability to understand both textual and visual chemical information, including molecular structures, reactions, and chemistry examination questions. We develop three datasets for comprehensive evaluation, tailored to Chemical Optical Character Recognition (OCR), Multimodal Chemical Reasoning (MMCR), and Multimodal Molecule Understanding tasks. We benchmark ChemVLM against a range of open-source and proprietary multimodal large language models on various tasks. Experimental results demonstrate that ChemVLM achieves competitive performance across all evaluated tasks. Our model can be found at https://huggingface.co/AI4Chem/ChemVLM-26B.

cs.LG↗

arXiv2024

Unveiling the Lexical Sensitivity of LLMs: Combinatorial Optimization for Prompt Enhancement

Large language models (LLMs) demonstrate exceptional instruct-following ability to complete various downstream tasks. Although this impressive ability makes LLMs flexible task solvers, their performance in solving tasks also heavily relies on instructions. In this paper, we reveal that LLMs are over-sensitive to lexical variations in task instructions, even when the variations are imperceptible to humans. By providing models with neighborhood instructions, which are closely situated in the latent representation space and differ by only one semantically similar word, the performance on downstream tasks can be vastly different. Following this property, we propose a black-box Combinatorial Optimization framework for Prompt Lexical Enhancement (COPLE). COPLE performs iterative lexical optimization according to the feedback from a batch of proxy tasks, using a search strategy related to word influence. Experiments show that even widely-used human-crafted prompts for current benchmarks suffer from the lexical sensitivity of models, and COPLE recovers the declined model ability in both instruct-following and solving downstream tasks.

cs.CL↗

arXiv2024

ChemLLM: A Chemical Large Language Model

Large language models (LLMs) have made impressive progress in chemistry applications. However, the community lacks an LLM specifically designed for chemistry. The main challenges are two-fold: firstly, most chemical data and scientific knowledge are stored in structured databases, which limits the model's ability to sustain coherent dialogue when used directly. Secondly, there is an absence of objective and fair benchmark that encompass most chemistry tasks. Here, we introduce ChemLLM, a comprehensive framework that features the first LLM dedicated to chemistry. It also includes ChemData, a dataset specifically designed for instruction tuning, and ChemBench, a robust benchmark covering nine essential chemistry tasks. ChemLLM is adept at performing various tasks across chemical disciplines with fluid dialogue interaction. Notably, ChemLLM achieves results comparable to GPT-4 on the core chemical tasks and demonstrates competitive performance with LLMs of similar size in general scenarios. ChemLLM paves a new path for exploration in chemical studies, and our method of incorporating structured chemical knowledge into dialogue systems sets a new standard for developing LLMs in various scientific fields. Codes, Datasets, and Model weights are publicly accessible at https://hf.co/AI4Chem

cs.AI↗