aimat-lab / gcnn_kerasLinks
Graph convolutions in Keras with TensorFlow, PyTorch or Jax.
☆118Updated last year
Alternatives and similar repositories for gcnn_keras
Users that are interested in gcnn_keras are comparing it to the libraries listed below
Sorting:
- Pytorch Repository for our work: Graph convolutional neural networks with global attention for improved materials property prediction☆84Updated last year
- Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…☆89Updated 2 years ago
- NeurIPS 2018 MLMM Workshop: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Predicti…☆68Updated last year
- Graph neural network (GNN) for molecular property prediction (3D structure)☆104Updated 5 years ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆214Updated 2 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆66Updated 3 months ago
- Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures" (NeurIPS 2020 Workshop)☆73Updated 2 years ago
- Crystal Graph Neural Networks☆110Updated last year
- MatDeepLearn, package for graph neural networks in materials chemistry☆198Updated 2 years ago
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆21Updated 2 years ago
- Predict materials properties using only the composition information!☆119Updated 2 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆62Updated last year
- Tensorflow implementation of message passing neural networks for molecules and materials☆12Updated 5 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆49Updated 3 years ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated 2 years ago
- ☆171Updated 3 years ago
- A benchmark dataset for polymer informatics.☆84Updated 4 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆67Updated 4 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Updated 3 years ago
- ☆58Updated 2 years ago
- ☆27Updated 3 years ago
- Workflow for creating and analyzing the Open Catalyst Dataset☆122Updated 11 months ago
- ☆16Updated 2 years ago
- ☆34Updated last year
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆92Updated last year
- Moleculenet.ai Datasets And Splits☆105Updated 4 years ago
- Reinforcement Learning for Molecular Design Guided by Quantum Mechanics☆127Updated 2 years ago
- G-SchNet extension for SchNetPack☆63Updated last month
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- Graph Learning over Macromolecule Representations☆24Updated 3 years ago