A deep learning solvation model
☆13Aug 24, 2021Updated 5 years ago
Alternatives and similar repositories for mlsolva
Users that are interested in mlsolva are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆13Oct 21, 2018Updated 8 years ago
- ☆13Jul 13, 2019Updated 7 years ago
- Evolutionary Monte Carlo algorithm for optimization in chemical space.☆13Feb 9, 2026Updated 8 months ago
- ☆11May 12, 2026Updated 5 months ago
- Molecular inferring project developed by the Discrete Mathematics Lab at Kyoto University.☆10May 26, 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.
- https://arxiv.org/abs/2102.11439☆21Apr 13, 2021Updated 5 years ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆20Aug 3, 2026Updated 2 months ago
- ☆14Oct 16, 2022Updated 4 years ago
- Computes apparent pKa values from QM dat☆10May 13, 2017Updated 9 years ago
- Source code for Single-step Retrosynthesis Prediction by Leveraging Commonly Preserved Substructures☆15Jun 9, 2023Updated 3 years ago
- Psi-k Machine-learning interatomic potential workshop 2021☆11Nov 14, 2021Updated 4 years ago
- Scripts for running lsc model on other datasets☆13May 25, 2019Updated 7 years ago
- ☆16May 11, 2016Updated 10 years ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆37Mar 28, 2022Updated 4 years 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.
- Model-based clustering package for mixed data☆13May 21, 2026Updated 5 months ago
- Non Metric Space ( Approximate ) Library in R☆12Feb 2, 2023Updated 3 years ago
- Fast computation of Distance Correlation and Distance Covariance in R☆10Sep 27, 2023Updated 3 years ago
- Deep learning architectures for protein secondary structure prediction (version 2)☆11Mar 24, 2023Updated 3 years ago
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 4 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- Flexible Artificial Intelligence Docking☆20Aug 27, 2025Updated last year
- A deep learning Bayesian framework for attribute driven inverse materials design☆15Mar 4, 2020Updated 6 years ago
- GNNs for predicting solubility of molecules in organic solvents using PyTorch and DGL☆15Jul 28, 2022Updated 4 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.
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- ☆12Jan 15, 2016Updated 10 years ago
- Common molecule fragments for visualization in Avogadro☆17Oct 23, 2026Updated last week
- funsies is a lightweight workflow engine 🔧☆42Oct 2, 2021Updated 5 years ago
- Predicting the effect of mutations on protein stability and protein-protein interaction affinity.☆10Mar 29, 2021Updated 5 years ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆12Oct 8, 2021Updated 5 years ago
- A library for solving POMDPs☆11Apr 15, 2025Updated last year
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆12Apr 11, 2021Updated 5 years ago
- Project Molten is the precurssor to Project Deliquesces. The goal is to be able to predict the melting point of a given molecule. The mod…☆11May 11, 2019Updated 7 years 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.
- ☆11Oct 2, 2026Updated 3 weeks ago
- Tool for finding atomic environments in crystal structures☆24Mar 6, 2026Updated 7 months ago
- ☆19Sep 29, 2021Updated 5 years ago
- ☆38Jul 18, 2025Updated last year
- ☆12Mar 2, 2022Updated 4 years ago
- A Python toolbox to work with molecular similarity☆42Sep 9, 2025Updated last year
- Tautomer ratios in solution☆28Sep 20, 2021Updated 5 years ago