EquiTorch: A Modularized Package for Flexibly Constructing Equivariant GNNs Building upon Pytorch-Geometric
☆13Oct 31, 2024Updated last year
Alternatives and similar repositories for EquiTorch
Users that are interested in EquiTorch are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆22May 31, 2025Updated 10 months ago
- Heterogeneous relational message passing networks (HermNet)☆14Oct 10, 2022Updated 3 years ago
- Top1 Solution on OGB Challenge (Graph Property Prediction on HIV dataset)☆10Oct 20, 2021Updated 4 years ago
- This project aims to extend the Atomic Simulation Environment (ASE) to more naturally represent the properties of zeolites and facilitate…☆20Feb 24, 2026Updated last month
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆28Dec 2, 2025Updated 4 months ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Code for the paper "Disentangled Generative Models for Robust Prediction of System Dynamics"☆15May 2, 2023Updated 2 years ago
- Additional code for carrying out neural network modeling of hybrid DFT Hamiltonians (arxiv.org/abs/2302.08221)☆16Aug 29, 2024Updated last year
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- A tool to read and operate OpenMX HKS (Kohn-Sham Hamiltonian) files☆17Jan 12, 2021Updated 5 years ago
- Deep Learning Library and Benchmark for Protein Sequence Learning (Bioinformatics 2025)☆42Mar 30, 2026Updated 2 weeks ago
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 4 years ago
- Graph Neural Networks for Drug Efficacy Prediction☆12Sep 11, 2022Updated 3 years ago
- ☆11Nov 3, 2019Updated 6 years ago
- Metrics for evaluation of Machine Learning and Deep Learning Models☆16Apr 20, 2024Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Surface segregation using Deep Reinforcement Learning☆13Aug 30, 2021Updated 4 years ago
- 基于python的PLUMED的可视化界面开发☆12Jan 8, 2025Updated last year
- PoseX: A Molecular Docking Benchmark☆73Mar 23, 2026Updated 3 weeks ago
- ☆10Nov 24, 2025Updated 4 months ago
- ParetoDrug☆10Sep 3, 2024Updated last year
- Deep neural networks for density functional theory Hamiltonian.☆14Apr 11, 2024Updated 2 years ago
- STA 141B Notes☆27Mar 23, 2019Updated 7 years ago
- Wigner d and D matrices following Feng (2015)☆12Nov 18, 2024Updated last year
- Simple, blazing fast, message-passing graph neural network.☆19May 14, 2024Updated last year
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆41Updated this week
- 100 Days of ML Coding☆11Aug 6, 2018Updated 7 years ago
- ☆11Sep 16, 2023Updated 2 years ago
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 7 years ago
- ☆13Dec 29, 2021Updated 4 years ago
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆109Apr 16, 2025Updated 11 months ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- ☆15Sep 27, 2024Updated last year
- ☆18Mar 13, 2024Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆10Dec 23, 2020Updated 5 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- Triplet Graph Transformer☆51Sep 17, 2025Updated 6 months ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- ☆13Jul 29, 2023Updated 2 years ago
- Supplement files of paper "Thermodynamics of Water and Ice from a Fast and Scalable First-Principles Neuroevolution Potential"☆16Nov 5, 2023Updated 2 years ago
- A script able to extract ligands from pdb structure(s) and remove them from the original structure. The ligands are identified according …☆15Jul 13, 2022Updated 3 years ago