☆62Dec 8, 2024Updated last year
Alternatives and similar repositories for LeftNet
Users that are interested in LeftNet are comparing it to the libraries listed below
Sorting:
- Source code of "Improving Equivariant Graph Neural Networks on Large Geometric Graphs via Virtual Nodes Learning"☆30Jun 25, 2025Updated 8 months ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Aug 9, 2022Updated 3 years ago
- Source code for the paper 'Uncovering Neural Scaling Laws in Molecular Representation Learning' (NeurIPS 2023 Datasets and Benchmarks).☆14Dec 2, 2023Updated 2 years ago
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆56Oct 20, 2021Updated 4 years ago
- An object-aware diffusion model for generating chemical reactions☆143May 29, 2024Updated last year
- PyTorch implementation for our ICLR 2024 paper "Diffusion Generative Flow Samplers: Improving learning signals through partial trajectory…☆26Dec 21, 2023Updated 2 years ago
- dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning m…☆15Dec 18, 2025Updated 3 months ago
- [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs☆274Feb 11, 2025Updated last year
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆59Jun 4, 2024Updated last year
- ICML2024: Equivariant Graph Neural Operator for Modeling 3D Dynamics☆61Mar 27, 2024Updated last year
- Deep Potential Evolution Accelerator☆23Updated this week
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆27Nov 21, 2022Updated 3 years ago
- Uncover meaningful structures of latent spaces learned by generative models with flows!☆44May 10, 2024Updated last year
- ☆554Jul 10, 2022Updated 3 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Mar 14, 2026Updated last week
- Geometric Latent Diffusion Models for 3D Molecule Generation☆273Jun 9, 2023Updated 2 years ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Jun 5, 2024Updated last year
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆69Nov 2, 2024Updated last year
- Implementing PaiNN in Pytorch Geometric☆14Mar 10, 2022Updated 4 years ago
- ☆48Dec 8, 2024Updated last year
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆44Jun 14, 2023Updated 2 years ago
- repository and website for tutorials on 3d Euclidean equivariant neural networks☆79Feb 24, 2021Updated 5 years ago
- Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks (ICML …☆520Oct 9, 2025Updated 5 months ago
- Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.☆43Mar 1, 2025Updated last year
- DeePMD-kit plugin for various graph neural network models☆53Mar 9, 2026Updated last week
- Steerable E(3) GNN in jax☆24Oct 1, 2023Updated 2 years ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆35Feb 10, 2026Updated last month
- [ICML'25] The Price of Freedom: Exploring Expressivity and Runtime Tradeoffs in Equivariant Tensor Products☆18Jul 16, 2025Updated 8 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆369Feb 19, 2026Updated last month
- The Superposition of Diffusion Models Using the Itô Density Estimator☆53Mar 20, 2025Updated last year
- LaTeX template for homework☆13May 19, 2020Updated 5 years ago
- React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate …☆41Aug 25, 2025Updated 6 months ago
- ☆26Jan 11, 2024Updated 2 years ago
- Predict binding affinity of ligand-protein complexes using Graph Neural Networks. The model is implemented using PyTorch Geometric and ba…☆11Nov 26, 2022Updated 3 years ago
- Official implementation of HEGNN, a novel high-degree equivariant graph neural network proposed in the NeurIPS 2024 paper 'Are High-Degre…☆33Nov 8, 2024Updated last year
- Scalable graph neural networks for materials property prediction☆63Feb 2, 2026Updated last month
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 5 months ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆71Feb 21, 2025Updated last year
- Create, use, and analyze machine learning potentials within the many-body expansion framework.☆10Sep 4, 2025Updated 6 months ago