34 citations · 65 across the 27 of their papers we have counts for
4 papers · 1 filter
MolSafeEval: A Benchmark for Uncovering Safety Risks in AI-Generated Molecules
Tong Xu, Xinzhe Cao, Zhihui Zhu +2
Current molecular generation benchmarks emphasize task complexity, molecule novelty, and property alignment; they largely overlook a critical concern: the potential safety risks of…
Breaking the Modality Barrier: Generative Modeling for Accurate Molecule Retrieval from Mass Spectra
Yiwen Zhang, Keyan Ding, Yihang Wu +4
Retrieving molecular structures from tandem mass spectra is a crucial step in rapid compound identification. Existing retrieval methods, such as traditional mass spectral library m…
Sample-Efficient Human Evaluation of Large Language Models via Maximum Discrepancy Competition
Kehua Feng, Keyan Ding, Hongzhi Tan +8
Reliable evaluation of large language models (LLMs) is impeded by two key challenges: objective metrics often fail to reflect human perception of natural language, and exhaustive h…
Learning Invariant Molecular Representation in Latent Discrete Space
Xiang Zhuang, Qiang Zhang, Keyan Ding +5
Molecular representation learning lays the foundation for drug discovery. However, existing methods suffer from poor out-of-distribution (OOD) generalization, particularly when dat…