risilab / cormorantLinks
Codebase for Cormorant Neural Networks
☆60Updated 3 years ago
Alternatives and similar repositories for cormorant
Users that are interested in cormorant are comparing it to the libraries listed below
Sorting:
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 9 months ago
- ☆89Updated 3 years ago
- G-SchNet - a generative model for 3d molecular structures☆142Updated 2 years ago
- repository and website for tutorials on 3d Euclidean equivariant neural networks☆73Updated 4 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- parameterizing valid Euclidean distance matrices (EDMs) via neural networks☆20Updated 5 years ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated last year
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆73Updated 2 years ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆47Updated last year
- Repository of Quantum Datasets Publicly Available☆48Updated 2 months ago
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- High-performance operations for neural network potentials☆93Updated 5 months ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆109Updated last month
- Δ-QML for medicinal chemistry☆102Updated 3 months ago
- Generative model for molecular distance geometry☆38Updated 2 years ago
- ☆25Updated 2 years ago
- learning coarse-grained force fields☆63Updated 3 years ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆50Updated 2 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆84Updated 3 years ago
- ☆67Updated 3 years ago
- Get access to our MD data files.☆29Updated last year
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated last year
- A collection of QM data for training potential functions☆180Updated 6 months ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated last year
- ☆66Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated last year
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆88Updated 7 months ago
- Jax / Haiku implementation of DimeNet++.☆18Updated 3 years ago
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆56Updated last year