SMILES (Simplified Molecular Input Line Entry System)
SMILES is a specification for describing the structure of chemical molecules using short ASCII strings....
Computational-Chemistry
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 …...
GEOM: Energy-Annotated Molecular Conformations
A dataset card for the GEOM dataset, a collection of energy-annotated molecular conformations for property prediction …
GDB-11: Chemical Universe Database (26.4M Molecules)
A dataset card for the Generated Database 11 (GDB-11), a database of 26.4 million small organic molecules for virtual …
Implementing the Müller-Brown Potential in PyTorch
Guide to implementing the Müller-Brown potential in PyTorch, comparing analytical vs automatic differentiation with …
Müller-Brown Basin MA: Langevin Dynamics Simulation
Langevin dynamics simulation showing particle motion in the deep reactant minimum (Basin MA) of the Müller-Brown …
Müller-Brown Basin MB: Langevin Dynamics Simulation
Langevin dynamics simulation showing particle motion in the product minimum (Basin MB) of the Müller-Brown potential …
Müller-Brown Potential in PyTorch
PyTorch implementation of the Müller-Brown potential with performance optimizations, MD simulations, and analytical vs …...
Müller-Brown Transition: Langevin Dynamics Simulation
Extended Langevin dynamics simulation showing particle transitions between different basins of the Müller-Brown …
DenoiseVAE: Learning Molecule-Adaptive Noise Distributions for Denoising-based 3D Molecular Pre-training
Liu et al.'s ICLR 2025 paper introducing DenoiseVAE, which learns adaptive, atom-specific noise for better molecular …...
Beyond Atoms: Enhancing Molecular Pretrained Representations with 3D Space Modeling
Lu et al. introduce SpaceFormer, a Transformer that models entire 3D molecular space—not just atoms—for superior …...
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 …...