Alternatives and similar repositories for HNeR-S

Users that are interested in HNeR-S are comparing it to the libraries listed below

• seongsukim-ml / GPWNO
  Gaussain plane-wave neural operator (GPWNO) is a novel approach to predict the electron density of molecule, combining two types of the b…
  ☆25Updated last year
• ccr-cheng / InfGCN-pytorch
  Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.
  ☆16Updated 2 years ago
• BaratiLab / GAMD
  Data and code for graph neural network accelerated molecular dynamics
  ☆42Updated 3 years ago
• yunhuijang / HGGT
  ☆12Updated last year
• hsjang0 / LED-GFN
  Learning energy decompositions for partial inference in GFlowNets
  ☆16Updated last year
• parkjunkil / MOFFUSION
  Multi-modal conditioning diffusion model for MOFs generation
  ☆40Updated last month
• MinkaiXu / EGNO
  ICML2024: Equivariant Graph Neural Operator for Modeling 3D Dynamics
  ☆60Updated last year
• GenSI-THUAIR / MolFM
  Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"
  ☆40Updated last year
• SAITPublic / MLFF-Framework
  This repository is a package to provide SAIT Machine Learning Force Field(MLFF) Framework
  ☆40Updated 2 years ago
• AlexDuvalinho / geometric-gnns
  List of Geometric GNNs for 3D atomic systems
  ☆119Updated last year
• nayoung10 / MOFFlow
  Implementation for MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks
  ☆18Updated 3 months ago
• yuanqidu / LeftNet
  ☆60Updated last year
• martaskrt / fkc-diffusion
  ☆41Updated 6 months ago
• GLAD-RUC / FastEGNN
  Source code of "Improving Equivariant Graph Neural Networks on Large Geometric Graphs via Virtual Nodes Learning"
  ☆28Updated 5 months ago
• Dunni3 / FlowMol
  Mixed continous/categorical flow-matching model for de novo molecule generation.
  ☆173Updated 3 months ago
• facebookresearch / flowmm
  Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…
  ☆170Updated last year
• lsj2408 / Gaunt-Tensor-Product
  [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…
  ☆68Updated last year
• gabeguo / cdvae_xrd
  Deep PXRD Crystallography with CDVAE.
  ☆24Updated 5 months ago
• noegroup / bgflow
  Boltzmann Generators and Normalizing Flows in PyTorch
  ☆184Updated last year
• sarpaykent / GotenNet
  [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks
  ☆60Updated 2 months ago
• MinkaiXu / GeoLDM
  Geometric Latent Diffusion Models for 3D Molecule Generation
  ☆265Updated 2 years ago
• vgsatorras / en_flows
  ☆59Updated 3 years ago
• trachote / dp-cdvae
  Diffusion Probabilistic CDVAE
  ☆25Updated 2 years ago
• yuyangw / Denoise-Pretrain-ML-Potential
  Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…
  ☆14Updated 2 years ago
• kyonofx / mlcgmd
  [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks
  ☆72Updated 2 years ago
• hanjq17 / EGHN
  [NeurIPS 2022] The implementation for the paper "Equivariant Graph Hierarchy-Based Neural Networks".
  ☆31Updated 2 years ago
• liugangcode / Graph-DiT
  The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"
  ☆99Updated 6 months ago
• wu-han-lin / CrysBFN
  ☆20Updated 5 months ago
• tiwarylab / DDPM_REMD
  Denoising diffusion probabilistic models for replica exchange
  ☆25Updated 3 years ago
• facebookresearch / JMP
  Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.
  ☆61Updated last year