2 papers
cs.LG2025
3D Interaction Geometric Pre-training for Molecular Relational Learning
Namkyeong Lee, Yunhak Oh, Heewoong Noh +5
Molecular Relational Learning (MRL) is a rapidly growing field that focuses on understanding the interaction dynamics between molecules, which is crucial for applications ranging f…
cs.LG2025
RetroDiff: Retrosynthesis as Multi-stage Distribution Interpolation
Yiming Wang, Yuxuan Song, Yiqun Wang +4
Retrosynthesis poses a key challenge in biopharmaceuticals, aiding chemists in finding appropriate reactant molecules for given product molecules. With reactants and products repre…