☆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:
- ☆10Jul 3, 2023Updated 3 years ago
- Predict optical properties of molecules with machine learning.☆37Jul 30, 2025Updated last year
- ☆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 3 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.
- 10.26434/chemrxiv-2022-qqxd1☆10Oct 26, 2022Updated 4 years ago
- Machine learning notebooks and code used for demonstration purposes☆24Feb 17, 2021Updated 5 years ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Mar 25, 2023Updated 3 years ago
- ☆13Jul 13, 2019Updated 7 years ago
- 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 2 years ago
- Materials for First-Year Seminar in Statistics in Sports (Fall 2023) at Oxford College of Emory University☆13Sep 24, 2024Updated 2 years ago
- Code and data for a four-day hands-on course bringing data science and AI/ML tools to infectious disease research.☆10Mar 2, 2026Updated 8 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- 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
- A Python wrapper for alvaDesc software☆10Oct 15, 2024Updated 2 years ago
- Generate 3D transition state geometries with GNNs☆13Oct 13, 2020Updated 6 years ago
- Tools for drawing directed network graphs using plotly☆34Apr 6, 2021Updated 5 years ago
- Datasets used in the tox21 challenge☆11Nov 6, 2019Updated 7 years ago
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Nov 21, 2022Updated 3 years ago
- ASE calculator for RASPA2☆12Feb 1, 2025Updated last year
- ☆14Jan 22, 2026Updated 9 months ago
- ☆50Sep 12, 2017Updated 9 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A python library to provide low code support for static and interactive data visualizations ✨☆14Mar 18, 2024Updated 2 years ago
- ☆13May 24, 2026Updated 5 months ago
- 分子動力学法ステップ・バイ・ステップ☆17Oct 13, 2019Updated 7 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 5 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Mar 4, 2018Updated 8 years ago
- Posts related to my YouTube videos☆13Oct 26, 2026Updated last week
- Vendi Bayesian Optimization☆14Jan 13, 2025Updated last year
- How to create a confusion matrix with the test result in your training model & How to visualize the history of network learning: accuracy…☆10Dec 13, 2020Updated 5 years ago
- CGCNN for inorganic solid materials☆13Sep 7, 2025Updated last year
- 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.
- Implementation of "Learning Deep Generative Models"☆12Jun 4, 2019Updated 7 years ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Feb 20, 2023Updated 3 years ago
- Experimental toolbox for quantum Shapley values.☆11Jan 2, 2024Updated 2 years ago
- Energy shape calculator for the porous materials☆11Jun 17, 2020Updated 6 years ago
- Examples of MolScore implementations☆12May 30, 2024Updated 2 years ago
- Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.☆11Feb 14, 2023Updated 3 years ago
- CPSign - an open source modeling software made for QSAR, written in Java☆16Sep 9, 2026Updated last month