YKQ98 / Matformer
Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)
☆77Updated 9 months ago
Related projects: ⓘ
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆59Updated 3 months ago
- Scalable graph neural networks for materials property prediction☆46Updated 8 months ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆65Updated 2 months ago
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆43Updated last year
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆36Updated 3 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆101Updated 2 months ago
- ☆18Updated last year
- Composition-Conditioned Crystal GAN pytorch code☆41Updated 2 years ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆23Updated this week
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆176Updated last year
- Matbench: Benchmarks for materials science property prediction☆111Updated 3 weeks ago
- ☆27Updated 2 years ago
- ☆46Updated 4 months ago
- Diffusion Probabilistic CDVAE☆19Updated 9 months ago
- FTCP code☆29Updated 11 months ago
- An object-aware diffusion model for generating chemical reactions☆98Updated 3 months ago
- Heterogeneous relational message passing networks (HermNet)☆12Updated last year
- Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch☆52Updated 10 months ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆78Updated 2 years ago
- MatDeepLearn, package for graph neural networks in materials chemistry☆167Updated last year
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications]☆49Updated this week
- ☆29Updated 2 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆41Updated last year
- Workflow for creating and analyzing the Open Catalyst Dataset☆89Updated 3 months ago
- "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures", Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Je…☆34Updated 4 years ago
- G-SchNet extension for SchNetPack☆45Updated 2 weeks ago
- CrysGNN : Distilling pre-trained knowledge to enhance property prediction for crystalline materials. (AAAI-2023)☆23Updated last year
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆65Updated 2 years ago
- A repository for implementing graph network models based on atomic structures.☆57Updated last month
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ&hl=en☆214Updated last week