icecream126 / HNeR-S

Related projects ⓘ

Alternatives and complementary repositories for HNeR-S

• hsjang0 / LED-GFN
  Learning energy decompositions for partial inference in GFlowNets
  ☆15Updated 5 months ago
• 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…
  ☆18Updated 2 months ago
• yunhuijang / HGGT
  ☆13Updated 8 months ago
• yunhuijang / GEEL
  A Simple and Scalable Representation for Graph Generation (ICLR 2024)
  ☆16Updated 8 months ago
• BaratiLab / GAMD
  Data and code for graph neural network accelerated molecular dynamics
  ☆36Updated 2 years ago
• ccr-cheng / InfGCN-pytorch
  Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.
  ☆11Updated 11 months ago
• yuanqidu / LeftNet
  ☆50Updated 6 months ago
• SeulLee05 / MOOD
  Official code repository for the paper Exploring Chemical Space with Score-based Out-of-distribution Generation (ICML 2023)
  ☆28Updated 6 months ago
• lsj2408 / Gaunt-Tensor-Product
  [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…
  ☆54Updated 2 weeks ago
• SAITPublic / MLFF-Framework
  This repository is a package to provide SAIT Machine Learning Force Field(MLFF) Framework
  ☆34Updated last year
• vgsatorras / en_flows
  ☆59Updated 2 years ago
• vict0rsch / faenet
  ☆33Updated last year
• gracezhao1997 / EEGSDE
  This is the official implementation for Equivariant Enengy-guided SDE for Inverse Molecule Design (ICLR 2023)
  ☆46Updated last year
• yuanqing-wang / rum
  Random walk unit with memory
  ☆16Updated last month
• facebookresearch / flowmm
  Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…
  ☆91Updated 3 weeks ago
• liugangcode / Graph-DiT
  The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"
  ☆25Updated 5 months ago
• mouthful / ClofNet
  ☆20Updated 10 months ago
• MinkaiXu / EGNO
  ICML2024: Equivariant Graph Neural Operator for Modeling 3D Dynamics
  ☆46Updated 7 months ago
• AlexDuvalinho / geometric-gnns
  List of Geometric GNNs for 3D atomic systems
  ☆93Updated 8 months ago
• jiaor17 / DiffCSP
  [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"
  ☆81Updated 4 months ago
• DreamFold / FoldFlow
  FoldFlow: SE(3)-Stochastic Flow Matching for Protein Backbone Generation
  ☆181Updated 6 months ago
• jw9730 / lps
  [NeurIPS'23 Spotlight] Learning Probabilistic Symmetrization for Architecture Agnostic Equivariance (LPS), in PyTorch
  ☆26Updated 7 months ago
• noegroup / bgflow
  Boltzmann Generators and Normalizing Flows in PyTorch
  ☆151Updated 9 months ago
• RobDHess / Steerable-E3-GNN
  E(3) Steerable Graph Neural Network
  ☆110Updated last year
• smsharma / eqnn-jax
  Annotated implementations of equivariant graph neural networks in Jax: EGNN, SEGNN, NequIP.
  ☆21Updated this week
• EmperorJia / EquiCSP
  Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)
  ☆13Updated 3 months ago
• AlgoMole / MolFM
  Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"
  ☆24Updated 5 months ago
• toenshoff / LRGB
  ☆21Updated 7 months ago
• tiwarylab / DDPM_REMD
  Denoising diffusion probabilistic models for replica exchange
  ☆21Updated 2 years ago
• plainerman / Variational-Doob
  Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling
  ☆39Updated this week