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☆634Updated 4 months ago
- Molecular Processing Made Easy.☆496Updated 11 months ago
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆318Updated 4 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆751Updated 3 weeks ago
- Example implementations of common machine learning projects in chemistry.☆170Updated 9 months ago
- Training neural network potentials☆408Updated last month
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆501Updated this week
- a molecular descriptor calculator☆405Updated last year
- Explainer for black box models that predict molecule properties☆333Updated last month
- Graph neural networks for molecular design.☆371Updated 2 years ago
- Neural Network Force Field based on PyTorch☆271Updated last month
- SchNetPack - Deep Neural Networks for Atomistic Systems☆844Updated this week
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆533Updated 2 years ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆435Updated 5 months ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆738Updated this week
- Graph deep learning library for materials☆352Updated this week
- Quantum deep field for molecule☆219Updated 4 years ago
- Benchmarks for generative chemistry☆454Updated last year
- Accurate Neural Network Potential on PyTorch☆497Updated 7 months ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆413Updated this week
- ATOM3D: tasks on molecules in three dimensions☆307Updated 2 years ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆450Updated 7 months ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆427Updated 2 weeks ago
- Cloud-based molecular simulations for everyone☆438Updated last month
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆257Updated 2 months ago
- overview of datasets for ML in chemistry☆325Updated 10 months ago
- ☆354Updated 2 weeks ago
- SchNet - a deep learning architecture for quantum chemistry☆249Updated 6 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆309Updated last week
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆399Updated last week