nayoung10/Packora-ckpt

This repository contains data and checkpoints for the paper: Fast Organic Crystal Structure Prediction with Unit Cell Flow Matching (arXiv).

Machine-learned orbital-free density functional theory

Weights for Where Should Physics Enter a Molecular Crystal Generator? (Haocheng Tang, Junmei Wang, Wengong Jin).

End-to-end molecular dynamics engine built on PyTorch, enabling differentiable simulations with neural network potentials and GPU acceleration for machine learning-accelerated molecular dynamics (MIT License, 707+ stars)

Deep learning for chemistry and materials science remains a novel field with lots of potiential. However, the popularity of transfer learning based methods in areas such as NLP and computer vision have not yet been effectively developed in computational chemistry + machine learning.

A PyTorch MLP that predicts odor descriptors from a molecule's SMILES string using Morgan (ECFP4) fingerprints. Given any molecule, the model outputs a smell profile across 50 odor categories.