Computational Chemistry - Page 12

Lu et al. introduce SpaceFormer, a Transformer that models entire 3D molecular space (not just atoms) for superior …

Bigi et al. critique non-conservative force models in ML potentials, showing their simulation failures and proposing …

Luo et al. introduce SPHNet, using adaptive sparsity to dramatically improve SE(3)-equivariant Hamiltonian prediction …

Fu et al. propose energy conservation as a key MLIP diagnostic and introduce eSEN, bridging test accuracy and real …

LAMMPS molecular dynamics simulation of liquid argon demonstrating fundamental liquid-state behavior and molecular …

Daw and Baskes's foundational 1984 paper introducing the Embedded-Atom Method (EAM), a many-body potential for metal …

Torrie and Valleau's 1977 paper introducing Umbrella Sampling, an importance sampling technique for Monte Carlo …

Lennard-Jones's 1932 foundational paper introducing potential energy surface models to unify physical and chemical …

A dataset card for the Generated Database 13 (GDB-13), a database of nearly 1 billion small organic molecules for …

Dataset card for GDB-17, containing 166 billion small organic molecules representing the largest enumerated chemical …

Learn how GEOM transforms 2D molecular graphs into dynamic 3D conformer ensembles for molecular machine learning …

Skinnider (2024) shows that generating invalid SMILES actually improves chemical language model performance through …