noegroup / EDMnetsLinks
parameterizing valid Euclidean distance matrices (EDMs) via neural networks
☆19Updated 5 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
- ☆88Updated 3 years ago
- ☆63Updated 6 years ago
- ☆67Updated 3 years ago
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- Get access to our MD data files.☆29Updated last year
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆47Updated last year
- repository and website for tutorials on 3d Euclidean equivariant neural networks☆74Updated 4 years ago
- Generative model for molecular distance geometry☆38Updated 2 years ago
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- Deep Supervised Graph Partitioning Model☆14Updated 4 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆52Updated 2 years ago
- G-SchNet - a generative model for 3d molecular structures☆142Updated 2 years ago
- ☆40Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated last year
- Probabilistic Inference for NOvel Therapeutics☆15Updated 3 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆72Updated 2 years ago
- ☆59Updated 3 years ago
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆56Updated last year
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- Research repository for the proposed equivariant graph attention network that operates on large biomolecules proposed by Le et al. (2022)☆20Updated 2 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆79Updated 2 years ago
- Comparing graph representations for molecular features prediction☆24Updated 2 years ago
- A Generative Model for Molecules in 3D Space☆12Updated 3 years ago
- Differentiable molecular simulation of proteins with a coarse-grained potential☆56Updated 5 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 10 months ago
- "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures", Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Je…☆34Updated 5 years ago