68 citations · 93 across the 11 of their papers we have counts for
4 papers · 1 filter
ASAP: Agent-System Co-Design for Wall-Clock-Centered Auto HPO Research for ML Experiments
Taicheng Guo, Haomin Zhuang, Kehan Guo +4
Hyperparameter Optimization (HPO) is essential for maximizing machine learning model performance, and its core challenge is sample efficiency: finding strong configurations within…
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…