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
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- ☆63Updated 6 years ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆47Updated last year
- Get access to our MD data files.☆29Updated last year
- ☆40Updated 3 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
- Geometric super-resolution for molecular geometries☆41Updated 3 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 last year
- ☆67Updated 3 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated last year
- ☆59Updated 3 years ago
- Differentiable molecular simulation of proteins with a coarse-grained potential☆55Updated 4 months ago
- Probabilistic Inference for NOvel Therapeutics☆15Updated 3 years ago
- Deep Supervised Graph Partitioning Model☆14Updated 4 years ago
- Learning protein structure with a differentiable simulator☆27Updated 6 years ago
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆56Updated last year
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆73Updated 2 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago
- Comparing graph representations for molecular features prediction☆24Updated 2 years ago
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 9 months ago
- repository and website for tutorials on 3d Euclidean equivariant neural networks☆74Updated 4 years ago
- Fréchet ChemNet Distance: A quality measure for generative models for molecules☆84Updated last year
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆79Updated 2 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago