A deep learning solvation model
☆13Aug 24, 2021Updated 4 years ago
Alternatives and similar repositories for mlsolva
Users that are interested in mlsolva are comparing it to the libraries listed below
Sorting:
- ☆12Oct 21, 2018Updated 7 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- Evolutionary Monte Carlo algorithm for optimization in chemical space.☆13Feb 9, 2026Updated last month
- ☆14Oct 16, 2022Updated 3 years ago
- Scripts for running lsc model on other datasets☆13May 25, 2019Updated 6 years ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆36Mar 28, 2022Updated 3 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Non Metric Space ( Approximate ) Library in R☆12Feb 2, 2023Updated 3 years ago
- Flexible Artificial Intelligence Docking☆18Aug 27, 2025Updated 6 months ago
- A deep learning Bayesian framework for attribute driven inverse materials design☆15Mar 4, 2020Updated 6 years ago
- run YOLO (object detection model) on various frameworks☆16Apr 9, 2021Updated 4 years ago
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 5 months ago
- ☆13Oct 22, 2021Updated 4 years ago
- orbitmap (kdd2019)☆15May 19, 2020Updated 5 years ago
- A library for solving POMDPs☆11Apr 15, 2025Updated 11 months ago
- Synthetic Accessibility via Fragment Assembly Generation☆22Updated this week
- https://arxiv.org/abs/2102.11439☆21Apr 13, 2021Updated 4 years ago
- AsynchroNous Disk-based Representation of MassivE DAta: An R package aimed at replacing ff for storing large data objects.☆11Nov 21, 2025Updated 4 months ago
- ☆19Sep 29, 2021Updated 4 years ago
- A Python toolbox to work with molecular similarity☆45Sep 9, 2025Updated 6 months ago
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 3 years ago
- ☆12Nov 28, 2025Updated 3 months ago
- Insert SVG images into matplotlib elements. Can be used to also compose matplotlib plots by nesting them.☆88Aug 19, 2025Updated 7 months ago
- Crawl & Visualize NeurIPS 2022 Data from OpenReview☆14Nov 8, 2022Updated 3 years ago
- ☆11Oct 23, 2025Updated 4 months ago
- Core utilities for single-cell RNA-seq☆12Apr 13, 2025Updated 11 months ago
- AlphaFlow Reinforcement Learning☆10Apr 13, 2023Updated 2 years ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Nov 9, 2016Updated 9 years ago
- The Databionic swarm is an unsupervised machine learning method for cluster analysis and the visualization of structures of high-dimensio…☆12May 15, 2024Updated last year
- Model-based clustering package for mixed data☆13Jun 16, 2025Updated 9 months ago
- Gene orthologs for model organisms in a tidy data format☆14Sep 29, 2022Updated 3 years ago
- Python implementation of an extension of the Kolmogorov-Smirnov test for multivariate samples☆13Aug 6, 2023Updated 2 years ago
- Tool to convert '.com' Gaussian files into files supported by 3D rendering programs, such as Blender, Maya, and others.☆14Updated this week
- Extreme Learning Machine using RcppArmadillo☆15Feb 1, 2026Updated last month
- K-means clustering☆22Sep 7, 2021Updated 4 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆24Sep 1, 2025Updated 6 months ago
- ☆11Jun 11, 2025Updated 9 months ago
- Getting started docs, examples, tutorials, and use cases.☆11Jun 15, 2021Updated 4 years ago