noegroup / EDMnetsLinks
parameterizing valid Euclidean distance matrices (EDMs) via neural networks
☆19Updated 6 years ago
Alternatives and similar repositories for EDMnets
Users that are interested in EDMnets are comparing it to the libraries listed below
Sorting:
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- ☆63Updated 6 years ago
- ☆92Updated 4 years ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆47Updated last year
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- Get access to our MD data files.☆30Updated 2 years ago
- Generative model for molecular distance geometry☆38Updated 2 years ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated 2 years ago
- Probabilistic Inference for NOvel Therapeutics☆15Updated 3 years ago
- ☆69Updated 3 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Updated 3 years ago
- ☆38Updated 3 years ago
- repository and website for tutorials on 3d Euclidean equivariant neural networks☆77Updated 4 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- Differentiable molecular simulation of proteins with a coarse-grained potential☆56Updated 9 months ago
- A Generative Model for Molecules in 3D Space☆12Updated 4 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆62Updated last year
- G-SchNet - a generative model for 3d molecular structures☆145Updated 2 years ago
- Deep Supervised Graph Partitioning Model☆14Updated 4 years ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆74Updated 2 years ago
- Comparing graph representations for molecular features prediction☆24Updated 2 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆115Updated last year
- ☆50Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆132Updated last year
- [ICML 2025] Repurposing pre-trained score-based generative models for transition path sampling by minimizing the Onsager-Machlup (OM) act…☆24Updated last week
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- Fréchet ChemNet Distance on PyTorch☆54Updated 6 years ago
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆64Updated last year