Fung-Lab / MatDeepLearn
MatDeepLearn, package for graph neural networks in materials chemistry
☆175Updated last year
Related projects ⓘ
Alternatives and complementary repositories for MatDeepLearn
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ&hl=en https://www.youtube.com/watch?v=WYePj…☆236Updated this week
- Graph deep learning library for materials☆277Updated this week
- Predict materials properties using only the composition information!☆93Updated last year
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆244Updated 3 months ago
- Matbench: Benchmarks for materials science property prediction☆123Updated 3 months ago
- Workflow for creating and analyzing the Open Catalyst Dataset☆93Updated 5 months ago
- Scalable graph neural networks for materials property prediction☆48Updated 10 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆253Updated this week
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆37Updated last year
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆128Updated 6 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 4 months ago
- FTCP code☆31Updated last year
- ☆31Updated 4 months ago
- Pytorch Repository for our work: Graph convolutional neural networks with global attention for improved materials property prediction☆71Updated 2 years ago
- Neural Network Force Field based on PyTorch☆238Updated this week
- SchNet - a deep learning architecture for quantum chemistry☆228Updated 6 years ago
- ChemML is a machine learning and informatics program suite for the chemical and materials sciences.☆164Updated last year
- Crystal Graph Neural Networks☆104Updated 7 months ago
- Representation Learning from Stoichiometry☆53Updated last year
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆78Updated 2 years ago
- An automatic engine for predicting materials properties.☆138Updated last year
- NeurIPS 2018 MLMM Workshop: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Predicti…☆58Updated 6 months ago
- Machine Learning Interatomic Potential Predictions☆86Updated 9 months ago
- A repo of examples for the matminer (https://github.com/hackingmaterials/matminer) code☆104Updated 3 years ago
- Composition-Conditioned Crystal GAN pytorch code☆41Updated 2 years ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆404Updated this week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆133Updated this week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆107Updated this week
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆81Updated 11 months ago
- Universal Transfer Learning in Porous Materials, including MOFs.☆86Updated 5 months ago