Machine Learning

Machine Learned Potentials

• n2p2:Atomic environment descriptors

• Improved description of atomic environments using low-cost polynomial functions with compact support arxiv

• nequip

• e3nn

• E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials

• Diffusion Models in Generative Chemistry for Drug Design

• Structure-based Drug Design with Equivariant Diffusion Models

• Structure-based Drug Design with Equivariant Diffusion Models

• DiffSBDD

• Millions of new materials discovered with deep learning

• An autonomous laboratory for the accelerated synthesis of novel materials

• Scaling deep learning for materials discovery