MolParser: End-to-End Molecular Structure Recognition
MolParser converts molecular images from scientific documents to machine-readable formats using end-to-end learning with …
Benchmark
MARCEL: Molecular Representation & Conformers
MARCEL dataset provides 722K+ conformers across 76K+ molecules for drug discovery, catalysis, and molecular …
Müller-Brown Potential
The Müller-Brown potential is a classic 2D benchmark for testing optimization algorithms and molecular dynamics methods.
The Number of Isomeric Hydrocarbons of the Methane Series
Henze and Blair's 1931 JACS paper deriving exact recursive formulas for counting constitutional alkane isomers.
GEOM: Energy-Annotated Molecular Conformations
Dataset card for GEOM, providing energy-annotated molecular conformations generated via CREST/xTB and refined with DFT …
Implementing the Müller-Brown Potential in PyTorch
Guide to implementing the Müller-Brown potential in PyTorch, comparing analytical vs automatic differentiation with …
Müller-Brown Potential: A PyTorch ML Testbed
GPU-accelerated PyTorch framework for the Müller-Brown potential with JIT compilation, Langevin dynamics, and …
Congressional Knowledge Graph & Policy Classification
A 47,000+ bill knowledge graph from Congress.gov with sponsor networks and 87% policy classification accuracy.