4 papers
MolX: Enhancing Large Language Models for Molecular Understanding With A Multi-Modal Extension
Khiem Le, Zhichun Guo, Kaiwen Dong +8
Large Language Models (LLMs) with their strong task-handling capabilities have shown remarkable advancements across a spectrum of fields, moving beyond natural language understandi…
Are we making much progress? Revisiting chemical reaction yield prediction from an imbalanced regression perspective
Yihong Ma, Xiaobao Huang, Bozhao Nan +4
The yield of a chemical reaction quantifies the percentage of the target product formed in relation to the reactants consumed during the chemical reaction. Accurate yield predictio…
ReactionTeam: Teaming Experts for Divergent Thinking Beyond Typical Reaction Patterns
Taicheng Guo, Changsheng Ma, Xiuying Chen +6
Reaction prediction, a critical task in synthetic chemistry, is to predict the outcome of a reaction based on given reactants. Generative models like Transformer have typically bee…
Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks
Yanqiao Zhu, Jeehyun Hwang, Keir Adams +10
Molecular Representation Learning (MRL) has proven impactful in numerous biochemical applications such as drug discovery and enzyme design. While Graph Neural Networks (GNNs) are e…