atomistic-machine-learning / dtnn
Deep Tensor Neural Network
☆77Updated 7 years ago
Alternatives and similar repositories for dtnn
Users that are interested in dtnn are comparing it to the libraries listed below
Sorting:
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆63Updated 5 years ago
- COMP6 Benchmark dataset for ML potentials☆39Updated 6 years ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆97Updated 2 years ago
- Phoenics: Bayesian optimization for efficient experiment planning☆92Updated 5 years ago
- Workflow for creating and analyzing the Open Catalyst Dataset☆107Updated 3 months ago
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- Code repo for optimizing distributions of molecules.☆130Updated 6 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆63Updated 3 years ago
- SchNet - a deep learning architecture for quantum chemistry☆247Updated 6 years ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆60Updated last year
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆46Updated 3 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆98Updated 4 years ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- An experimental repo for experimenting with PyTorch models☆35Updated 2 years ago
- G-SchNet - a generative model for 3d molecular structures☆135Updated 2 years ago
- ☆63Updated 6 years ago
- Molecular AutoEncoder in PyTorch☆90Updated 5 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year
- ☆114Updated 7 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆72Updated 3 years ago
- ☆88Updated 3 years ago
- ANI-1 neural net potential with python interface (ASE)☆221Updated last year
- ☆49Updated 7 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆50Updated this week
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆147Updated last year
- ML4Chem: Machine Learning for Chemistry and Materials☆95Updated 5 months ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆45Updated last year
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆151Updated 6 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆111Updated 3 years ago