Xing Er Ong

Metadiffusion introduces a meta-energy biasing layer to diffusion models to generate diverse biomolecular conformations without retraining, matching molecular dynamics simulations.

This paper shows that protein language models can achieve screening performance similar to structure-based methods without requiring 3D protein structures.

The paper introduces a generalist model for drug design that predicts multiple properties simultaneously, achieving faster virtual screening and drug development with explainability.