whitead / dmol-bookLinks
Deep learning for molecules and materials book
☆651Updated last year
Alternatives and similar repositories for dmol-book
Users that are interested in dmol-book are comparing it to the libraries listed below
Sorting:
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆644Updated 5 months ago
- Molecular Processing Made Easy.☆501Updated last year
- Explainer for black box models that predict molecule properties☆333Updated last month
- Training neural network potentials☆413Updated 2 weeks ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆759Updated last month
- NequIP is a code for building E(3)-equivariant interatomic potentials☆743Updated this week
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆321Updated 4 years ago
- Graph neural networks for molecular design.☆372Updated 2 years ago
- Example implementations of common machine learning projects in chemistry.☆171Updated 9 months ago
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆511Updated last week
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆510Updated 4 months ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆849Updated last week
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆523Updated 2 years ago
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆404Updated this week
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆437Updated 6 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆879Updated last week
- Benchmarks for generative chemistry☆458Updated last year
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆315Updated 3 weeks ago
- a molecular descriptor calculator☆413Updated last year
- Neural Network Force Field based on PyTorch☆276Updated 3 weeks ago
- Practical Cheminformatics Tutorials☆1,024Updated 2 weeks ago
- ATOM3D: tasks on molecules in three dimensions☆310Updated 2 years ago
- Accurate Neural Network Potential on PyTorch☆498Updated 7 months ago
- Protein Graph Library☆1,106Updated last week
- ☆355Updated last month
- Graph deep learning library for materials☆357Updated this week
- Quantum deep field for molecule☆220Updated 4 years ago
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆534Updated 2 years ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆427Updated last month
- An all-atom protein structure dataset for machine learning.☆353Updated last year