List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning

🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/forum?id=SAT0KPA5UO

Batched optimisation algorithms for neural network potential driven molecular dynamics.

Interface enabling use of ANI-style, and other NN-IPs in the Amber molecular dynamics software suite. Works with both Amber engines, sander and pmemd.

Perform stability tests for Neural Network Potentials

SMILES-to-3D molecular structure platform with multi-method geometry generation (RDKit · OpenBabel), force field optimization, and GLOMOS conformational search using ANI neural network potentials. Interactive 3D viewer · XYZ export · Developed at TheoChemMérida, CINVESTAV Mérida.

Physics bachelor's thesis project focused on testing the physical adequacy and physical foundations of MLIPs in the context of molecular simulations.

Descriptor value generator for Behler-Parrinello type of neural networks

Active learning; Query by committee; Ensemble averaging; Committee machines; Neural Network Potentials