Improve Molecular Conformation Modeling with Geometric Deep Learning

Abstract

Molecular conformations, the stable three-dimensional structures corresponding to local minima on the potential energy surface, govern key molecular properties and consequently underpin a wide range of downstream tasks. However, contemporary learning-based methods often lack scalability, interpretability, and robustness, thereby significantly constraining their practical effectiveness and reliability. In this context, I will introduce my ongoing explorations and the proposed research plan to address these challenges, with the ultimate objective of developing conformation‑centric universal foundation models to accelerate scientific discovery.