whitead / dmol-bookLinks
Deep learning for molecules and materials book
☆682Updated 2 months ago
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☆673Updated 10 months ago
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆325Updated 4 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆812Updated 6 months ago
- Molecular Processing Made Easy.☆519Updated last year
- SchNetPack - Deep Neural Networks for Atomistic Systems☆893Updated this week
- Training neural network potentials☆454Updated this week
- Graph neural networks for molecular design.☆378Updated 2 years ago
- Explainer for black box models that predict molecule properties☆343Updated 7 months ago
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆547Updated 2 years ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆837Updated 2 weeks ago
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆445Updated 3 weeks ago
- GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.☆368Updated 2 months ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆530Updated this week
- Benchmarks for generative chemistry☆488Updated last year
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆588Updated last week
- a molecular descriptor calculator☆449Updated last year
- Neural Network Force Field based on PyTorch☆282Updated 3 months ago
- SchNet - a deep learning architecture for quantum chemistry☆275Updated 7 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆528Updated 9 months ago
- Foundation Model for Materials - FM4M☆271Updated last month
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆475Updated last year
- Example implementations of common machine learning projects in chemistry.☆181Updated last year
- Quantum deep field for molecule☆226Updated 4 years ago
- ATOM3D: tasks on molecules in three dimensions☆315Updated 2 years ago
- A Library for Gaussian Processes in Chemistry☆246Updated last year
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆940Updated this week
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆541Updated 2 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆343Updated 4 months ago
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆731Updated 2 years ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆442Updated 3 weeks ago