The Number of Isomeric Hydrocarbons of the Methane Series
Henze and Blair's 1931 JACS paper introducing the recursive method for counting alkane isomers, founding mathematical …...
Henze and Blair's 1931 JACS paper introducing the recursive method for counting alkane isomers, founding mathematical …...
A dataset card for the GEOM dataset, a collection of energy-annotated molecular conformations for property prediction …
A dataset card for the Generated Database 11 (GDB-11), a database of 26.4 million small organic molecules for virtual …
Guide to implementing the Müller-Brown potential in PyTorch, comparing analytical vs automatic differentiation with …
Langevin dynamics simulation showing particle motion in the deep reactant minimum (Basin MA) of the Müller-Brown …
Langevin dynamics simulation showing particle motion in the product minimum (Basin MB) of the Müller-Brown potential …
PyTorch implementation of the Müller-Brown potential with performance optimizations, MD simulations, and analytical vs …...
Extended Langevin dynamics simulation showing particle transitions between different basins of the Müller-Brown …
Liu et al.'s ICLR 2025 paper introducing DenoiseVAE, which learns adaptive, atom-specific noise for better molecular …...
Lu et al. introduce SpaceFormer, a Transformer that models entire 3D molecular space—not just atoms—for superior …...
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 …...