Fung-Lab / MatDeepLearnLinks
MatDeepLearn, package for graph neural networks in materials chemistry
☆198Updated 2 years ago
Alternatives and similar repositories for MatDeepLearn
Users that are interested in MatDeepLearn are comparing it to the libraries listed below
Sorting:
- Scalable graph neural networks for materials property prediction☆63Updated 2 years ago
- Matbench: Benchmarks for materials science property prediction☆180Updated last year
- Workflow for creating and analyzing the Open Catalyst Dataset☆122Updated 11 months ago
- Predict materials properties using only the composition information!☆119Updated 2 years ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆294Updated 4 months ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆158Updated 2 months ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆146Updated 3 months ago
- Universal Transfer Learning in Porous Materials, including MOFs.☆114Updated last year
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆43Updated 2 years ago
- NeurIPS 2018 MLMM Workshop: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Predicti…☆68Updated last year
- ☆34Updated last year
- FTCP code☆36Updated 2 years ago
- Pytorch Repository for our work: Graph convolutional neural networks with global attention for improved materials property prediction☆84Updated last year
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆85Updated 4 years ago
- Representation Learning from Stoichiometry☆60Updated 3 years ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆210Updated 2 weeks ago
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆311Updated 9 months ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆138Updated 3 weeks ago
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆21Updated 4 years ago
- A repository for implementing graph network models based on atomic structures.☆102Updated last year
- Crystal graph convolutional neural networks for predicting material properties.☆33Updated 3 years ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆206Updated this week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- A collection of Neural Network Models for chemistry☆176Updated last month
- molSimplify code☆206Updated last month
- Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction☆98Updated this week
- Crystal Edge Graph Attention Neural Network☆23Updated last year
- Python library for the construction of porous materials using topology and building blocks.☆80Updated 7 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆356Updated 2 months ago