GEOM: Energy-Annotated Molecular Conformations
A dataset card for the GEOM dataset, a collection of energy-annotated molecular conformations for property prediction …
Quantum-Chemistry
Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive Sparsity
Luo et al. introduce SPHNet, using adaptive sparsity to dramatically improve SE(3)-equivariant Hamiltonian prediction …...
Processes of Adsorption and Diffusion on Solid Surfaces
Lennard-Jones's 1932 foundational paper introducing potential energy surface models to unify physical and chemical …...