☆10Feb 12, 2025Updated last year
Alternatives and similar repositories for AquaPred
Users that are interested in AquaPred are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Predict optical properties of molecules with machine learning.☆37Jul 30, 2025Updated 11 months ago
- ☆17Apr 18, 2024Updated 2 years ago
- Molecular SMILE generation with recurrent neural networks☆21Jul 13, 2025Updated last year
- An efficient curriculum learning-based strategy for molecular graph learning☆20Sep 22, 2023Updated 2 years ago
- Machine learning notebooks and code used for demonstration purposes☆24Feb 17, 2021Updated 5 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.
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆31Jun 3, 2024Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆12Sep 23, 2024Updated last year
- ☆13Jul 13, 2019Updated 7 years ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Mar 25, 2023Updated 3 years ago
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Nov 21, 2022Updated 3 years ago
- AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules☆10Mar 16, 2020Updated 6 years ago
- Generate 3D transition state geometries with GNNs☆13Oct 13, 2020Updated 5 years ago
- ☆13May 24, 2026Updated 2 months ago
- 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.
- Code and data for a four-day hands-on course bringing data science and AI/ML tools to infectious disease research.☆10Mar 2, 2026Updated 4 months ago
- Materials for First-Year Seminar in Statistics in Sports (Fall 2023) at Oxford College of Emory University☆13Sep 24, 2024Updated last year
- A Python wrapper for alvaDesc software☆10Oct 15, 2024Updated last year
- Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.☆10Feb 14, 2023Updated 3 years ago
- Datasets used in the tox21 challenge☆11Nov 6, 2019Updated 6 years ago
- Tools for drawing directed network graphs using plotly☆34Apr 6, 2021Updated 5 years ago
- Implementation of "Learning Deep Generative Models"☆12Jun 4, 2019Updated 7 years ago
- A python library to provide low code support for static and interactive data visualizations ✨☆14Mar 18, 2024Updated 2 years ago
- ☆50Sep 12, 2017Updated 8 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Aug 20, 2021Updated 4 years ago
- Lab policies, training, style guides, etc.☆35Updated this week
- 分子動力学法ステップ・バイ・ステップ☆17Oct 13, 2019Updated 6 years ago
- Example tools for modeling adsorption processes using the API tools from http://adsorption.nist.gov☆13Apr 29, 2021Updated 5 years ago
- Examples of MolScore implementations☆12May 30, 2024Updated 2 years ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Feb 20, 2023Updated 3 years ago
- All the codes and data used in "Inverse design of soft materials via a deep-learning-based evolutionary strategy", by G. M. Coli, E. Boat…☆12Oct 26, 2021Updated 4 years ago
- ☆14May 23, 2024Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆51Oct 12, 2022Updated 3 years 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.
- Experimental toolbox for quantum Shapley values.☆10Jan 2, 2024Updated 2 years ago
- RDKit中文教程☆16Jun 21, 2020Updated 6 years ago
- ☆13Mar 11, 2026Updated 4 months ago
- A 2-week introduction to R programming course, with a focus on public health datasets☆16Jun 18, 2026Updated last month
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- Materials for 0.5-day MDAnalysis workshops☆14Jul 25, 2025Updated last year
- ☆15Aug 13, 2023Updated 2 years ago