中科大数据科学导论课程实验-QM9数据集
☆33Dec 20, 2019Updated 6 years ago
Alternatives and similar repositories for QM9nano4USTC
Users that are interested in QM9nano4USTC are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Deep Learning Analysis of Defect and Phase Evolution During Electron Beam Induced Transformations in WS2☆13Aug 14, 2018Updated 7 years ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Apr 17, 2021Updated 5 years ago
- Accelerated Design of Layered Materials with Bayesian Optimization☆19Dec 10, 2018Updated 7 years ago
- Deep learning for molecules quantum chemistry properties prediction☆40Apr 14, 2021Updated 5 years ago
- Implementation of AEMDA for inferring potential disease-miRNA associations.☆13Apr 13, 2021Updated 5 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆21Oct 21, 2023Updated 2 years ago
- SPRINT: Scoring PRotein INTeractions☆17Aug 11, 2020Updated 5 years ago
- A biological dual-language foundation model☆12Jun 16, 2025Updated last year
- ☆10Feb 12, 2025Updated last year
- ☆15Feb 17, 2025Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆38Jan 23, 2024Updated 2 years ago
- ☆11May 10, 2024Updated 2 years ago
- The aim of this repository is to provide simple tools to help those working with ColabFold BATCH both for pre and post-processing steps.☆17Jan 29, 2024Updated 2 years ago
- Main code repository for the PLUMED-GUI plugin for VMD☆17Jan 22, 2026Updated 5 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Research sources on graph-based anomaly detection☆13Nov 29, 2022Updated 3 years ago
- Generate 3D transition state geometries with GNNs☆13Oct 13, 2020Updated 5 years ago
- A Web Platform for molecular dynamics automation☆39Jun 23, 2026Updated 2 weeks ago
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆11Dec 22, 2021Updated 4 years ago
- Predicting Biomedical Interactions with Higher-Order Graph Convolutional Networks☆16Nov 9, 2021Updated 4 years ago
- A performance-oriented prototyping harness for state of the art Molecular Dynamics algorithms☆18Jun 30, 2026Updated last week
- model builder for molecular dynamics simulations☆16Feb 16, 2023Updated 3 years ago
- G-SchNet - a generative model for 3d molecular structures☆145Mar 24, 2023Updated 3 years ago
- Official repository for MolCRAFT series☆156Oct 27, 2025Updated 8 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- MDverse web scrapper 🔎🔧📄☆15Feb 21, 2026Updated 4 months ago
- The tool provides the option to download from Mapillary v4 all kind of vector data and street imagery for a given region☆12Nov 7, 2022Updated 3 years ago
- Materials representation plays a key role in machine learning based prediction of materials properties and new materials discovery. Curre…☆13Jan 15, 2021Updated 5 years ago
- DynamiSpectra: Decode molecular motion with precision and power☆23Sep 16, 2025Updated 9 months ago
- Coming Soon...☆10Mar 14, 2022Updated 4 years ago
- An introduction to DFT.☆14May 17, 2024Updated 2 years ago
- ☆61Apr 10, 2022Updated 4 years ago
- DeepSPIN method for deep learning potential of magnetic systems☆21Jun 4, 2023Updated 3 years ago
- pyCSH: automated generation of realistic bulk calcium silicate hydrate (C-S-H) structures.☆13Jun 26, 2024Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- An attention-based deep neural network for thermoelectric transport properties☆18Apr 5, 2023Updated 3 years ago
- Deep Coarse-grained Potentials via Relative Entropy Minimization☆18Feb 22, 2023Updated 3 years ago
- ☆14May 26, 2021Updated 5 years ago
- ECloudGen: Leverage Quantum Physics to Scale Chemical Space for Structure-based Molecular Design☆19Feb 27, 2025Updated last year
- Collection of ANalysis DEsigned for Large-scale Atomic simulations☆13Jan 21, 2025Updated last year
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆14Aug 26, 2025Updated 10 months ago
- The code for paper "Synthetic Promoter Design in Escherichia coli based on Deep Genera-tive Network"☆32Nov 11, 2019Updated 6 years ago