Fung-Lab / MatDeepLearn
MatDeepLearn, package for graph neural networks in materials chemistry
☆189Updated 2 years ago
Alternatives and similar repositories for MatDeepLearn:
Users that are interested in MatDeepLearn are comparing it to the libraries listed below
- Predict materials properties using only the composition information!☆100Updated 2 years ago
- Workflow for creating and analyzing the Open Catalyst Dataset☆107Updated 3 months ago
- Scalable graph neural networks for materials property prediction☆58Updated last year
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆143Updated 2 months ago
- Matbench: Benchmarks for materials science property prediction☆154Updated 8 months ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆268Updated 3 weeks ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- Graph deep learning library for materials☆343Updated this week
- Representation Learning from Stoichiometry☆59Updated 2 years ago
- NeurIPS 2018 MLMM Workshop: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Predicti…☆62Updated last year
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆408Updated last week
- Crystal Graph Neural Networks☆109Updated last year
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆200Updated 2 years ago
- FTCP code☆34Updated last year
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆81Updated 3 years ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆300Updated 3 weeks ago
- ☆33Updated 9 months ago
- Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction☆95Updated 2 years ago
- Pytorch Repository for our work: Graph convolutional neural networks with global attention for improved materials property prediction☆78Updated 4 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆172Updated this week
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆81Updated 4 months ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆148Updated this week
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆112Updated 3 weeks ago
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆95Updated last year
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆92Updated 2 months ago
- Neural Network Force Field based on PyTorch☆270Updated this week
- A Large Language Model of the CIF format for Crystal Structure Generation☆99Updated 3 months ago
- XenonPy is a Python Software for Materials Informatics☆140Updated 9 months ago
- Universal Transfer Learning in Porous Materials, including MOFs.☆96Updated 10 months ago