From the 1 of 5 linked papers with an AI index.
4 papers · 1 filter
Generating Developable 3D Molecules via Pocket-Conditioned Diffusion and Property-Aware Optimization
Ruoxi Gao, Jiangweizhi Peng, Ziqi Chen +10
The paper presents conDitar-dev, a conditional diffusion framework that generates drug-like molecules tailored to protein binding pockets while optimizing ADMET properties, and dem…
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…