EDBench: Large-Scale Electron Density Data for Molecular Modeling (NeurIPS 2025)
☆23May 12, 2026Updated 2 months ago
Alternatives and similar repositories for EDBench
Users that are interested in EDBench are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A curated list of awesome AI and Bioinformatics.☆56Mar 5, 2023Updated 3 years ago
- An Image-enhanced Molecular Graph Representation Learning Framework (IJCAI 2024)☆17Dec 24, 2024Updated last year
- A simple and effective Contrastive Graph-Image Pre-training framework for molecular representation learning (BIB 2023)☆12Sep 6, 2024Updated last year
- ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.☆56Feb 27, 2025Updated last year
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆40Jul 31, 2026Updated last week
- 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.
- Geometry Deep Learning for Drug Discovery and Life Science☆71Apr 26, 2024Updated 2 years ago
- ☆14Oct 2, 2024Updated last year
- 🌟 [NeurIPS '25 Spotlight] Official implement of QHFlow for DFT Hamiltonian prediction☆32Dec 6, 2025Updated 8 months ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year
- ☆25Apr 30, 2026Updated 3 months ago
- This is the repository of the EnviroDetaNet☆14Sep 3, 2024Updated last year
- A semi-automated force field converter for GROMACS. Enables users to easily convert a system between two all-atom force fields. Requires …☆17Aug 1, 2026Updated last week
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆50Jul 4, 2025Updated last year
- ☆67Jun 14, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆12Feb 28, 2024Updated 2 years ago
- 基于 yolomark的半自动化标注工具☆13May 5, 2019Updated 7 years ago
- STRUCTURES25 - Machine-learning OF-DFT implementation using equivariant graph neural networks (JACS 2025).☆25Feb 2, 2026Updated 6 months ago
- Molecular and crystal electromagnetic properties☆27May 5, 2025Updated last year
- ☆17Jul 15, 2026Updated 3 weeks ago
- A Molecular Video-derived Foundation Model for Scientific Drug Discovery (Nature Communications 2024)☆26Dec 24, 2024Updated last year
- Access to data for workshops and extended tests of MDAnalysis.☆19Apr 3, 2026Updated 4 months ago
- Graph Neural Networks for Drug Efficacy Prediction☆12Sep 11, 2022Updated 3 years ago
- Python scripts for computing a dynamic user equilibrium solution for a multi-OD road network. The model uses a cell transmission model fo…☆15Jun 9, 2020Updated 6 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.
- Python library to determine the point group of molecular geometries☆13May 22, 2025Updated last year
- ☆19Aug 8, 2024Updated 2 years ago
- ☆14Jul 23, 2026Updated 2 weeks ago
- Source code for Equivariant Flow Matching for Molecular Conformer Generation☆67Jul 29, 2025Updated last year
- This repository contains code related to a research paper I've been working on titled "Dynamic traffic assignment with a node-based cell …☆18Aug 23, 2019Updated 6 years ago
- Kohn-Sham Python-based inversion Evaluation Software☆16Dec 22, 2021Updated 4 years ago
- Official implement of SPHNet and WANet☆20Dec 16, 2025Updated 7 months ago
- ☆28May 24, 2023Updated 3 years ago
- Hardware-tailored grouping for Pauli measurements.☆13Nov 28, 2025Updated 8 months ago
- 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.
- A collection of Python scripts for computing physical properties and analyzing trajectories from molecular dynamics simulations.☆21Oct 12, 2025Updated 9 months ago
- ☆19Jun 21, 2025Updated last year
- Foundation Molecular Grammar: Multi-Modal Foundation Models Induce Interpretable Molecular Graph Languages (ICML 2025) & Directed Graph G…☆21Nov 11, 2025Updated 8 months ago
- ☆32Sep 23, 2025Updated 10 months ago
- Synthetic Accessibility via Fragment Assembly Generation☆24Jul 3, 2026Updated last month
- A tool for the perception of chemical bonds via machine learning☆10Nov 15, 2025Updated 8 months ago
- ☆25Jan 30, 2025Updated last year