31 citations · 162 across the 19 of their papers we have counts for
4 papers · 1 filter
Chemist-X: Large Language Model-empowered Agent for Reaction Condition Recommendation in Chemical Synthesis
Kexin Chen, Jiamin Lu, Junyou Li +12
Recent AI research plots a promising future of automatic chemical reactions within the chemistry society. This study proposes Chemist-X, a comprehensive AI agent that automates the…
MolKD: Distilling Cross-Modal Knowledge in Chemical Reactions for Molecular Property Prediction
Liang Zeng, Lanqing Li, Jian Li
How to effectively represent molecules is a long-standing challenge for molecular property prediction and drug discovery. This paper studies this problem and proposes to incorporat…
Reweighted Mixup for Subpopulation Shift
Zongbo Han, Zhipeng Liang, Fan Yang +8
Subpopulation shift exists widely in many real-world applications, which refers to the training and test distributions that contain the same subpopulation groups but with different…
Deploying Offline Reinforcement Learning with Human Feedback
Ziniu Li, Ke Xu, Liu Liu +3
Reinforcement learning (RL) has shown promise for decision-making tasks in real-world applications. One practical framework involves training parameterized policy models from an of…