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…☆122Updated 7 months ago
- ☆59Updated last year
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆77Updated 3 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆56Updated last year
- Atoms In Molecules Neural Network Potential☆102Updated 5 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆74Updated 10 months ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆60Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- G-SchNet extension for SchNetPack☆56Updated 4 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆111Updated 4 months ago
- Simple, lightweight package for genetic algorithms on molecules☆51Updated 4 months ago
- ☆70Updated 2 years ago
- Δ-QML for medicinal chemistry☆98Updated last year
- Codebase for Cormorant Neural Networks☆61Updated 2 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆78Updated last month
- Predicting Organic Reactivity with LocalTransform☆43Updated 8 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆43Updated 3 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 11 months ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆59Updated last year
- ☆87Updated 2 years ago
- G-SchNet - a generative model for 3d molecular structures☆134Updated last year
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆77Updated last year
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆83Updated last month
- ☆46Updated last week
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated last week
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆78Updated 4 years ago
- Diffusion model for transition state prediction☆31Updated last year
- Synthetic Bayesian Classification☆40Updated 4 years ago
- ☆30Updated 2 years ago