How to Fold Graciously: The Levinthal Paradox
A perspective paper defining the Grand Challenge of protein folding: distinguishing kinetic pathways from thermodynamic …...
Computational Chemistry
MARCEL: Molecular Representation and Conformer Ensemble Learning
MARCEL dataset provides 722K+ conformers across 76K+ molecules for drug discovery, catalysis, and molecular …
Müller-Brown Potential
The Müller-Brown potential: a classic 2D benchmark for optimization algorithms and reaction path methods....
SMILES (Simplified Molecular Input Line Entry System)
SMILES is a specification for describing the structure of chemical molecules using short ASCII strings....
The Number of Isomeric Hydrocarbons of the Methane Series
Henze and Blair's 1931 JACS paper deriving exact recursive formulas for counting alkane isomers up to C₄₀.
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: A PyTorch ML Testbed
GPU-accelerated PyTorch framework for the Müller-Brown potential with JIT compilation and Langevin dynamics....
Müller-Brown Transition: Langevin Dynamics Simulation
Extended Langevin dynamics simulation showing particle transitions between different basins of the Müller-Brown …