2 papers
cs.LG2025
SynLlama: Generating Synthesizable Molecules and Their Analogs with Large Language Models
Kunyang Sun, Dorian Bagni, Joseph M. Cavanagh +6
Generative machine learning models for exploring chemical space have shown immense promise, but many molecules they generate are too difficult to synthesize, making them impractica…
physics.bio-ph2024
A Workflow to Create a High-Quality Protein-Ligand Binding Dataset for Training, Validation, and Prediction Tasks
Yingze Wang, Kunyang Sun, Jie Li +4
Development of scoring functions (SFs) used to predict protein-ligand binding energies requires high-quality 3D structures and binding assay data for training and testing their par…