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:
- Predict materials properties using only the composition information!☆115Updated 2 years ago
- ☆34Updated last year
- Scalable graph neural networks for materials property prediction☆63Updated last year
- Workflow for creating and analyzing the Open Catalyst Dataset☆120Updated 10 months ago
- Matbench: Benchmarks for materials science property prediction☆177Updated last year
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆83Updated 3 years ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆289Updated 3 months ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- FTCP code☆35Updated 2 years ago
- Crystal graph convolutional neural networks for predicting material properties.☆34Updated 3 years ago
- Representation Learning from Stoichiometry☆59Updated 2 years ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆141Updated 2 months ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆155Updated 3 weeks ago
- Pytorch Repository for our work: Graph convolutional neural networks with global attention for improved materials property prediction☆82Updated 11 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆204Updated last week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆201Updated last week
- Universal Transfer Learning in Porous Materials, including MOFs.☆114Updated last year
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆127Updated last month
- A repository for implementing graph network models based on atomic structures.☆99Updated last year
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆128Updated 3 weeks ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆213Updated 2 years ago
- ☆17Updated 4 years ago
- molSimplify code☆202Updated last month
- ☆26Updated last year
- NeurIPS 2018 MLMM Workshop: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Predicti…☆67Updated last year
- A collection of Neural Network Models for chemistry☆173Updated 2 months ago
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆306Updated 8 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- Python library for the construction of porous materials using topology and building blocks.☆79Updated 6 months ago