3D Interaction Geometric Pre-training for Molecular Relational Learning

NeurIPSSpotlight2025

Authors: Namkyeong Lee, Yunhak Oh, Heewoong Noh, Gyoung S. Na, Minkai Xu, Hanchen, Tianfan Fu, Chanyoung Park
Venue: NeurIPS 2025
Track: Spotlight

TL;DR

Molecular Relational Learning (MRL) is a rapidly growing field that focuses on understanding the interaction dynamics between molecules, which is crucial for applications ranging from catalyst enginee…

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Topics

pre-training geometric molecule 3d

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