Molecular Dynamics
Notes on MD simulation methods, interatomic potentials, and enhanced sampling techniques. Covers classical MD, Langevin …
Computational Chemistry
Notes on molecular simulation, cheminformatics, and force fields. Covers methods from quantum mechanics to machine learning potentials.
Molecular Representations
Notes on SMILES, InChI, SELFIES, and other molecular string formats. Covers encoding schemes, their properties, and …
Optical Chemical Structure Recognition
Notes on methods for extracting molecular structures from images. Covers OCR-based, deep learning, and vision-language …
Datasets
Dataset cards for computational chemistry benchmarks. Covers molecular property prediction, conformer generation, and …
Benchmark Problems
Standard test problems for computational chemistry methods. Covers energy surfaces, optimization challenges, and …
Classic Papers
Foundational papers in computational chemistry. Covers landmark works in molecular dynamics, quantum chemistry, and …
Molecular Modeling
Notes on 3D molecular representations, conformer generation, and neural network potentials. Covers geometric deep …