Qi-max / gnn-for-glassLinks
☆18Updated 4 years ago
Alternatives and similar repositories for gnn-for-glass
Users that are interested in gnn-for-glass are comparing it to the libraries listed below
Sorting:
- data and code to reduplicate paper: Topological representations of crystalline compounds for the machine-learning prediction of materials…☆21Updated 4 years ago
- Inorganic Reaction Prediction☆11Updated last year
- Thermodynamically Explainable Representations of AI and other black-box Paradigms☆32Updated 11 months ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- Molecular Dynamic Graph Neural Network☆20Updated 4 years ago
- Machine Learning using marginalized graph kernel for chemical molecules.☆13Updated last year
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆34Updated last year
- image-based generative model for inverse design of solid state materials☆40Updated 3 years ago
- Generate PEG topology for GROMACS and LAMMPS☆24Updated last year
- Implementing PaiNN in Pytorch Geometric☆15Updated 3 years ago
- Tensorflow implementation of message passing neural networks for molecules and materials☆12Updated 5 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- Unsupervised learning of structure in systems of interacting particles.☆14Updated last year
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Updated 5 years ago
- Graph neural network potential with charge transfer☆36Updated 3 years ago
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Updated last year
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆81Updated 3 years ago
- A deep learning solvation model☆13Updated 4 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
- Graph Learning over Macromolecule Representations☆23Updated 2 years ago
- ☆21Updated 6 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 3 years ago
- e3nn tutorial for Materials Research Society Fall Meeting 2021☆13Updated 3 years ago
- Jax / Haiku implementation of DimeNet++.☆18Updated 3 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 3 months ago
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆41Updated 6 months ago
- Representation Learning from Stoichiometry☆58Updated 2 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated 2 years ago
- Materials Design by Monte Carlo Tree Search☆35Updated 3 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago