yuanqidu / LeftNet
☆56Updated 4 months ago
Alternatives and similar repositories for LeftNet:
Users that are interested in LeftNet are comparing it to the libraries listed below
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆56Updated 5 months ago
- Official implementation of pre-training via denoising for TorchMD-NET☆90Updated 2 years ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆119Updated 10 months ago
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆33Updated 10 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆48Updated 8 months ago
- Efficient 3D molecular generation with flow-matching and Semla☆20Updated 3 weeks ago
- Source code for Equivariant Flow Matching for Molecular Conformer Generation☆27Updated 3 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆46Updated last year
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆44Updated last year
- ☆34Updated 2 months ago
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆58Updated 2 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 5 months ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆43Updated last year
- A GFlowNet with a chemical synthesis action space.☆48Updated 2 months ago
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆49Updated 10 months ago
- List of Geometric GNNs for 3D atomic systems☆105Updated last year
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆46Updated last year
- An object-aware diffusion model for generating chemical reactions☆123Updated 10 months ago
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆58Updated 5 months ago
- This is the official implementation for Equivariant Enengy-guided SDE for Inverse Molecule Design (ICLR 2023)☆47Updated last year
- [NeurIPS 2022] The implementation for the paper "Equivariant Graph Hierarchy-Based Neural Networks".☆30Updated last year
- G-SchNet extension for SchNetPack☆57Updated 5 months ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆32Updated last year
- EDM: E(3) Equivariant Diffusion Model for Molecule Generation in 3D☆23Updated 2 years ago
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆120Updated 5 months ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆112Updated 8 months ago
- ☆21Updated last year
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆90Updated last month
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆60Updated 2 years ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆100Updated 3 weeks ago