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 bases: Gaussian-type orbital and plane-wave.
☆18Updated 5 months ago
Alternatives and similar repositories for GPWNO:
Users that are interested in GPWNO are comparing it to the libraries listed below
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆13Updated last year
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆57Updated 3 months ago
- ☆11Updated 5 months ago
- Data and code for graph neural network accelerated molecular dynamics☆39Updated 3 years ago
- ☆33Updated last week
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆13Updated last year
- Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.☆30Updated 2 weeks ago
- ☆27Updated 2 years ago
- ☆55Updated 2 months ago
- Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling☆45Updated last week
- Higher order equivariant graph neural networks for 3D point clouds☆35Updated last year
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆45Updated last year
- Equivariant machine learning interatomic potentials in JAX.☆69Updated last year
- Denoising diffusion probabilistic models for replica exchange☆23Updated 3 years ago
- Learning energy decompositions for partial inference in GFlowNets☆15Updated 8 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆108Updated 3 months ago
- [NeurIPS 2022] The implementation for the paper "Equivariant Graph Hierarchy-Based Neural Networks".☆28Updated last year
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆31Updated 8 months ago
- Official code repository of paper Equivariance via Minimal Frame Averaging for More Symmetries and Efficiency.☆16Updated last month
- ICML2024: Equivariant Graph Neural Operator for Modeling 3D Dynamics☆52Updated 10 months ago
- ☆13Updated 10 months ago
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆56Updated 8 months ago
- ☆21Updated last year
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆46Updated 3 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆17Updated 2 months ago
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆16Updated this week
- Tools for building equivariant polynomials on reductive Lie groups.☆29Updated last year
- Efficient 3D molecular generation with flow-matching and Semla☆17Updated 2 months ago
- Flow-matching for coarse graining of miniproteins.☆17Updated 2 years ago
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆108Updated 3 months ago