ncfrey / litmatter
Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
☆70Updated last year
Alternatives and similar repositories for litmatter:
Users that are interested in litmatter are comparing it to the libraries listed below
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆126Updated 8 months ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆60Updated 2 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆62Updated 2 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆81Updated 3 months ago
- ☆60Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆75Updated last year
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 6 months ago
- ☆87Updated 2 years ago
- G-SchNet extension for SchNetPack☆58Updated 6 months ago
- Simple, lightweight package for genetic algorithms on molecules☆54Updated 6 months ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆77Updated 4 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- Δ-QML for medicinal chemistry☆99Updated this week
- Predicting Organic Reactivity with LocalTransform☆46Updated last month
- ☆71Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆60Updated 7 months ago
- G-SchNet - a generative model for 3d molecular structures☆135Updated 2 years ago
- Atoms In Molecules Neural Network Potential☆104Updated 5 years ago
- Pose checks for 3D Structure-based Drug Design methods☆80Updated 6 months ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆62Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- Diffusion model for transition state prediction☆33Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆172Updated 9 months ago
- Molecular Set Representation Learning☆48Updated 5 months ago
- Generative model for molecular distance geometry☆39Updated 2 years ago
- pythonic interface to virtual screening software☆86Updated 2 years ago
- ☆30Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated 3 weeks ago