1 citations · 1 across the 3 of their papers we have counts for
3 papers
cs.LG2025
Applications of Modular Co-Design for De Novo 3D Molecule Generation
Danny Reidenbach, Filipp Nikitin, Olexandr Isayev +1
De novo 3D molecule generation is a pivotal task in drug discovery. However, many recent geometric generative models struggle to produce high-quality 3D structures, even if they ma…
cs.LG2024★ 1 cited
Molecule Generation with Fragment Retrieval Augmentation
Seul Lee, Karsten Kreis, Srimukh Prasad Veccham +5
Fragment-based drug discovery, in which molecular fragments are assembled into new molecules with desirable biochemical properties, has achieved great success. However, many fragme…
cs.LG2024
DualBind: A Dual-Loss Framework for Protein-Ligand Binding Affinity Prediction
Meng Liu, Saee Gopal Paliwal
Accurate prediction of protein-ligand binding affinities is crucial for drug development. Recent advances in machine learning show promising results on this task. However, these me…