6 papers
Annealed Co-Generation: Disentangling Variables via Progressive Pairwise Modeling
Hantao Zhang, Jieke Wu, Mingda Xu +3
For multivariate co-generation in scientific applications, we advocate pairwise block rather than joint modeling of all variables. This design mitigates the computational burden an…
NutriOrion: A Hierarchical Multi-Agent Framework for Personalized Nutrition Intervention Grounded in Clinical Guidelines
Junwei Wu, Runze Yan, Hanqi Luo +7
Personalized nutrition intervention for patients with multimorbidity is critical for improving health outcomes, yet remains challenging because it requires the simultaneous integra…
AgentCAT: An LLM Agent for Extracting and Analyzing Catalytic Reaction Data from Chemical Engineering Literature
Wei Yang, Zihao Liu, Tao Tan +6
This paper presents a large language model (LLM) agent named AgentCAT, which extracts and analyzes catalytic reaction data from chemical engineering papers, %and supports natural l…
Large Language Models for Controllable Multi-property Multi-objective Molecule Optimization
Vishal Dey, Xiao Hu, Xia Ning
In real-world drug design, molecule optimization requires selectively improving multiple molecular properties up to pharmaceutically relevant levels, while maintaining others that…
GeLLMO: Generalizing Large Language Models for Multi-property Molecule Optimization
Vishal Dey, Xiao Hu, Xia Ning
Despite recent advancements, most computational methods for molecule optimization are constrained to single- or double-property optimization tasks and suffer from poor scalability…
log-RRIM: Yield Prediction via Local-to-global Reaction Representation Learning and Interaction Modeling
Xiao Hu, Ziqi Chen, Bo Peng +2
Accurate prediction of chemical reaction yields is crucial for optimizing organic synthesis, potentially reducing time and resources spent on experimentation. With the rise of arti…