peterbjorgensen / msgnetLinks
Tensorflow implementation of message passing neural networks for molecules and materials
☆12Updated 5 years ago
Alternatives and similar repositories for msgnet
Users that are interested in msgnet are comparing it to the libraries listed below
Sorting:
- ☆29Updated 3 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- ☆11Updated 2 years ago
- Representation Learning from Stoichiometry☆60Updated 3 years ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆85Updated 4 years ago
- "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures", Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Je…☆36Updated 6 years ago
- ☆35Updated 4 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Updated last year
- data and code to reduplicate paper: Topological representations of crystalline compounds for the machine-learning prediction of materials…☆22Updated 5 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Updated 2 years ago
- Implementing PaiNN in Pytorch Geometric☆14Updated 3 years ago
- image-based generative model for inverse design of solid state materials☆42Updated 3 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- Twin-deep neural network for semi-supervised learning of materials properties☆12Updated 3 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆83Updated 3 years ago
- The Wren sits on its Roost in the Aviary.☆61Updated 3 weeks ago
- This is the source code of CubicGAN generating cubic crystal structures using improved WGAN.☆10Updated 3 years ago
- Learning to Discover Crystallographic Structures with Generative Adversarial Networks☆39Updated 6 years ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆24Updated 3 years ago
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆45Updated last year
- A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w☆72Updated 3 months ago
- NeurIPS 2018 MLMM Workshop: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Predicti…☆68Updated last year
- Graph neural network potential with charge transfer☆37Updated 3 years ago
- ☆35Updated 3 years ago
- Jax / Haiku implementation of DimeNet++.☆18Updated 3 years ago
- ☆34Updated last year
- FTCP code☆36Updated 2 years ago
- ☆26Updated last year