shi-yu-wang / PGD-VAE

Related projects ⓘ

Alternatives and complementary repositories for PGD-VAE

• kdmsit / Awesome-Crystal-GNNs
  This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials
  ☆70Updated last month
• ixsluo / cond-cdvae
  An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
  ☆11Updated last month
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆17Updated 2 years ago
• jiaor17 / DiffCSP
  [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"
  ☆81Updated 4 months ago
• jiaor17 / DiffCSP-PP
  [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"
  ☆32Updated 2 months ago
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆42Updated last year
• MilesZhao / PGCGM
  Source code for generating materials with 20 space groups using PGCGM
  ☆31Updated last year
• xnuohz / DimeNet-dgl
  A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).
  ☆18Updated last year
• gomes-lab / Mat2Spec
  ☆28Updated 2 years ago
• peterbjorgensen / vorosym
  Python library for Voronoi diagrams with periodic boundary conditions and symmetry measures
  ☆9Updated 3 years ago
• peterbjorgensen / msgnet
  Tensorflow implementation of message passing neural networks for molecules and materials
  ☆12Updated 4 years ago
• MaxH1996 / PaiNN-in-PyG
  Implementing PaiNN in Pytorch Geometric
  ☆12Updated 2 years ago
• txie-93 / polymernet
  ☆21Updated 2 years ago
• BaratiLab / GAMD
  Data and code for graph neural network accelerated molecular dynamics
  ☆36Updated 2 years ago
• matbench-submission-coGN / CrystalGNNs
  ☆10Updated 11 months ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆24Updated last year
• trachote / dp-cdvae
  Diffusion Probabilistic CDVAE
  ☆22Updated 11 months ago
• yuanqidu / M2Hub
  ☆42Updated 10 months ago
• usccolumbia / deeperGATGNN
  Scalable graph neural networks for materials property prediction
  ☆48Updated 10 months ago
• lantunes / CrystaLLM
  A Large Language Model of the CIF format for Crystal Structure Generation
  ☆55Updated last month
• YKQ98 / Matformer
  Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)
  ☆81Updated 11 months ago
• vict0rsch / faenet
  ☆33Updated last year
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆34Updated 5 months ago
• Fung-Lab / StructRepGen
  Atomic Structure Generation from Reconstructing Structural Fingerprints
  ☆14Updated 2 years ago
• zhenpengyao / Supramolecular_VAE
  ☆31Updated 4 years ago
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆12Updated last month
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆41Updated last year
• tummfm / jax-dimenet
  Jax / Haiku implementation of DimeNet++.
  ☆18Updated 2 years ago
• hoffmannjordan / Encoding-Decoding-3D-Crystals
  "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures", Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Je…
  ☆34Updated 5 years ago
• kaist-amsg / Composition-Conditioned-Crystal-GAN
  Composition-Conditioned Crystal GAN pytorch code
  ☆41Updated 2 years ago