Heterogeneous relational message passing networks (HermNet)
☆14Oct 10, 2022Updated 3 years ago
Alternatives and similar repositories for HermNet
Users that are interested in HermNet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The PyTorch implementation of ML framework for predicting band structure, taking an example of graphene nanoribbon systems.☆12Oct 6, 2022Updated 3 years ago
- EquiTorch: A Modularized Package for Flexibly Constructing Equivariant GNNs Building upon Pytorch-Geometric☆13Oct 31, 2024Updated last year
- [ICLR 2024] Official Implementation of Long-Short-Range Message-Passing☆19Sep 7, 2025Updated 9 months ago
- software package for tight-binding DFT calculations on ground and excited states of molecules☆13Feb 13, 2020Updated 6 years ago
- Additional code for carrying out neural network modeling of hybrid DFT Hamiltonians (arxiv.org/abs/2302.08221)☆16Aug 29, 2024Updated last year
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆20Aug 30, 2022Updated 3 years ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- ☆115Jan 27, 2026Updated 4 months ago
- ☆19Mar 27, 2023Updated 3 years ago
- A tool to read and operate OpenMX HKS (Kohn-Sham Hamiltonian) files☆17Jan 12, 2021Updated 5 years ago
- ☆37Nov 8, 2025Updated 7 months ago
- ☆27Dec 8, 2022Updated 3 years ago
- Code for the paper titled "The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials".☆17Nov 7, 2024Updated last year
- add the influence of external field to REANN model☆28Sep 20, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Long-range Meta-path Search through Progressive Sampling on Large-scale Heterogeneous Information Networks☆19Dec 4, 2024Updated last year
- Machine learning for molecules workshop 2022☆13Nov 30, 2022Updated 3 years ago
- Deep neural networks for density functional theory Hamiltonian.☆14Apr 11, 2024Updated 2 years ago
- docker:dind with NVIDIA GPU support via NVIDIA container toolkit☆14Jun 2, 2026Updated last week
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 8 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆53May 4, 2026Updated last month
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Jul 15, 2024Updated last year
- ☆11Jan 21, 2021Updated 5 years ago
- Physics, mathematics and computer science notes, mostly in Mandarin Chinese, some in English.☆12Jun 6, 2026Updated last week
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- SGQuant: Squeezing the Last Bit on Graph Neural Networks with Specialized Quantization☆11Aug 12, 2020Updated 5 years ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- [GSI 2023] Learning Lagrangian Fluid Mechanics with E(3)-Equivariant GNNs☆15Jun 3, 2024Updated 2 years ago
- Continual Resilient (CoRe) Optimizer for PyTorch☆12Jun 10, 2024Updated 2 years ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆167Jun 13, 2025Updated last year
- ☆17Jun 24, 2024Updated last year
- code for kdd feasibiiity☆12Jul 17, 2023Updated 2 years ago
- ☆12Oct 29, 2024Updated last year
- Contains code and content output for assignments for the Uppsala University Mathematical Modelling of Football course.☆14Nov 15, 2020Updated 5 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆69Mar 24, 2023Updated 3 years ago
- Quantum to Molecular Mechanics (Q2MM)☆25May 8, 2026Updated last month
- Data and code for graph neural network accelerated molecular dynamics☆44Feb 15, 2022Updated 4 years ago
- Create, use, and analyze machine learning potentials within the many-body expansion framework.☆10Sep 4, 2025Updated 9 months ago
- PyTorch/PyG implementation of M3GNet☆11Sep 11, 2023Updated 2 years ago
- Data relevant to the article "Machine learning determination of atomic dynamics at grain boundaries" https://arxiv.org/abs/1803.01416☆11Oct 2, 2018Updated 7 years ago
- Machine learning predictions of bond dissociation energy☆68Sep 13, 2024Updated last year