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cs.LG2026
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…
cs.LG2025
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…
cs.LG2025
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…