6 citations · 8 across the 5 of their papers we have counts for
4 papers · 1 filter
AutoSDT: Scaling Data-Driven Discovery Tasks Toward Open Co-Scientists
Yifei Li, Hanane Nour Moussa, Ziru Chen +16
Despite long-standing efforts in accelerating scientific discovery with AI, building AI co-scientists remains challenging due to limited high-quality data for training and evaluati…
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…
Enhancing Molecular Property Prediction with Auxiliary Learning and Task-Specific Adaptation
Vishal Dey, Xia Ning
Pretrained Graph Neural Networks have been widely adopted for various molecular property prediction tasks. Despite their ability to encode structural and relational features of mol…