93 citations · 122 across the 6 of their papers we have counts for
3 papers · 1 filter
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…
What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks
Taicheng Guo, Kehan Guo, Bozhao Nan +5
Large Language Models (LLMs) with strong abilities in natural language processing tasks have emerged and have been applied in various kinds of areas such as science, finance and so…