3 citations · 8 across the 12 of their papers we have counts for
13 papers
MARCO: Multi-Round Agentic Reinforcement for Conditional Molecular Optimization
Shicheng Fang, Yuxin Wang, Zhuo Yang +6
Molecular optimization is inherently iterative: a candidate is proposed, evaluated against several objectives, and revised while preserving a relationship to the source molecule. M…
AgentFold: Closed-Loop Agentic Search for Protein Folding Model Design
Mingquan Liu, Jiangyu Chen, Hanqun Cao +9
Scientific LLM agents have shown promise in literature reasoning, tool use, and experiment planning, but it remains unclear whether they can autonomously improve large, tightly cou…
ABOPD: Antibody CDR Design via On-Policy Distillation
Zhuo Yang, Jiaying He, Jiaqing Xie +5
Antibodies are essential therapeutic molecules, and their complementarity-determining regions (CDRs) form the primary antigen-recognition interface. Recent protein generative model…
Rethinking Scientific Discovery in the Agentic Era
Yining Zheng, Yuxin Wang, Jiahao Lu +27
Artificial intelligence has advanced scientific discovery, but most AI4Science systems remain fragmented tools that rely on humans to coordinate problem formulation, literature gro…
OmniMatBench: A Human-Calibrated Multimodal Reasoning Benchmark Across 19 Materials Science Subfields
Wanhao Liu, Jiaqing Xie, Qian Tan +10
As multimodal language models play an increasingly important role in scientific research, materials science offers a critical testbed due to its interdisciplinary, multimodal, and…
Compute Allocation for Self-Evolving LLMs: From Depth-Breadth to Multi-Armed Bandits
Sixue Xing, Haoyu He, Kerui Wu +4
LLM-guided evolutionary search (Evolve systems) has reached state-of-the-art results on mathematical and combinatorial tasks, yet most existing systems report only the best of many…
NMRTrans: Structure Elucidation from Experimental NMR Spectra via Set Transformers
Liujia Yang, Zhuo Yang, Jiaqing Xie +9
Nuclear Magnetic Resonance (NMR) spectroscopy is fundamental for molecular structure elucidation, yet interpreting spectra at scale remains time-consuming and highly expertise-depe…
NMRGym: A Comprehensive Benchmark for Nuclear Magnetic Resonance Based Molecular Structure Elucidation
Zheng Fang, Chen Yang, Hai-tao Yu +5
Nuclear Magnetic Resonance (NMR) spectroscopy is the cornerstone of small-molecule structure elucidation. While deep learning has demonstrated significant potential in automating s…
MolAct: An Agentic RL Framework for Molecular Editing and Property Optimization
Zhuo Yang, Yeyun Chen, Jiaqing Xie +7
Molecular editing and optimization are multi-step problems that require iteratively improving properties while keeping molecules chemically valid and structurally similar. We frame…
SpectrumWorld: Artificial Intelligence Foundation for Spectroscopy
Zhuo Yang, Jiaqing Xie, Shuaike Shen +13
Deep learning holds immense promise for spectroscopy, yet research and evaluation in this emerging field often lack standardized formulations. To address this issue, we introduce S…
SpecMol: A Spectroscopy-Grounded Foundation Model for Multi-Task Molecular Learning
Shuaike Shen, Jiaqing Xie, Zhuo Yang +6
Large language models have emerged as transformative tools in molecular science, demonstrating remarkable potential in molecular property prediction and de novo molecular design. H…
QCBench: Evaluating Large Language Models on Domain-Specific Quantitative Chemistry
Jiaqing Xie, Weida Wang, Ben Gao +5
Quantitative chemistry is central to modern chemical research, yet the ability of large language models (LLMs) to perform its rigorous, step-by-step calculations remains underexplo…
Reasoning BO: Enhancing Bayesian Optimization with Long-Context Reasoning Power of LLMs
Zhuo Yang, Daolang Wang, Lingli Ge +3
Many real-world scientific and industrial applications require the optimization of expensive black-box functions. Bayesian Optimization (BO) provides an effective framework for suc…