This repository includes software for the paper "Multi-task learning for molecular electronic structure approaching coupled-cluster accuracy".
☆24Oct 3, 2024Updated last year
Alternatives and similar repositories for Multi-task-electronic
Users that are interested in Multi-task-electronic are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆71Sep 17, 2019Updated 6 years ago
- eXtended Equivairant Graph Neural Network☆15Jul 23, 2025Updated 9 months ago
- Genarris is a random molecular crystal structure generator.☆31Apr 16, 2026Updated last month
- Generator of polynomial machine learning potentials☆21Updated this week
- ☆15Sep 20, 2024Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Code for the paper titled "The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials".☆17Nov 7, 2024Updated last year
- JAX-based differentiable Kohn-Sham Density Functional Theory implementation for training quantum(-enhanced) neural exchange-correlation f…☆20May 11, 2026Updated last week
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 3 weeks ago
- A light-weight PyTorch extension for equivariant deep learning☆18Feb 20, 2025Updated last year
- Code for ACL 2023 Oral Paper: ManagerTower: Aggregating the Insights of Uni-Modal Experts for Vision-Language Representation Learning☆12Aug 23, 2025Updated 8 months ago
- Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis.☆16Mar 29, 2026Updated last month
- A conda-smithy repository for lammps.☆10Apr 21, 2026Updated 3 weeks ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆35Apr 7, 2026Updated last month
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- ☆59Mar 23, 2026Updated last month
- Python library to determine the point group of molecular geometries☆14May 22, 2025Updated 11 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 7 months ago
- Deep neural networks for density functional theory Hamiltonian.☆330Oct 7, 2024Updated last year
- ☆11Dec 20, 2023Updated 2 years ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆158Mar 25, 2026Updated last month
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- Steerable E(3) GNN in jax☆24Oct 1, 2023Updated 2 years ago
- 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.
- byteff source code☆83Feb 26, 2025Updated last year
- This is the repository corresponding to the TS-tools project.☆26Mar 3, 2026Updated 2 months ago
- DMFF-DTA: Dual Modality Feature Fused Neural Network Integrating Binding Site Information for Drug Target Affinity Prediction☆20Feb 18, 2025Updated last year
- MOPAC wrapper providing the PM6-ML correction☆22Mar 23, 2026Updated last month
- Efficient and Accurate Neural-Network Ansatz for Quantum Monte Carlo☆73Dec 4, 2024Updated last year
- Repository for the tmQMg dataset files and analysis scripts.☆16Nov 6, 2025Updated 6 months ago
- ☆18Jul 29, 2024Updated last year
- DFT dataset and machine learning models for high entropy alloys☆27Apr 19, 2024Updated 2 years ago
- A Quadratic Unconstrained Binary Optimization (QUBO) solver library using quantum and classical approaches☆23Updated this week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆13Feb 13, 2024Updated 2 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆50Oct 22, 2023Updated 2 years ago
- Repository for the tmQMg-L dataset files.☆16Feb 25, 2026Updated 2 months ago
- ☆21Jun 15, 2021Updated 4 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆47May 14, 2026Updated last week
- Code to compute electronic and steric features to create a database of ligands and their properties☆19Jan 11, 2022Updated 4 years ago
- ☆44Jan 20, 2026Updated 4 months ago