Computational Chemistry - Page 11

MARCEL dataset provides 722K+ conformers across 76K+ molecules for drug discovery, catalysis, and molecular …

The Müller-Brown potential is a classic 2D benchmark for testing optimization algorithms and molecular dynamics methods.

SMILES (Simplified Molecular Input Line Entry System) represents chemical structures using compact ASCII strings.

Henze and Blair's 1931 JACS paper deriving exact recursive formulas for counting constitutional alkane isomers.

Dataset card for GEOM, providing energy-annotated molecular conformations generated via CREST/xTB and refined with DFT …

GDB-11 systematically enumerates 26.4M small organic molecules (up to 11 atoms of C, N, O, F) for virtual screening and …

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 …

GPU-accelerated PyTorch framework for the Müller-Brown potential with JIT compilation, Langevin dynamics, and …

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 …