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
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 3 years ago
- Model-based clustering package for mixed data☆13Jun 16, 2025Updated 8 months 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
- A library for solving POMDPs☆11Apr 15, 2025Updated 10 months ago
- ☆12Nov 28, 2025Updated 3 months ago
- ☆11Oct 23, 2025Updated 4 months ago
- AsynchroNous Disk-based Representation of MassivE DAta: An R package aimed at replacing ff for storing large data objects.☆11Nov 21, 2025Updated 3 months 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
- Core utilities for single-cell RNA-seq☆12Apr 13, 2025Updated 10 months ago
- Matrix factorization and deep learning for molecular property prediction☆13Apr 4, 2019Updated 6 years ago
- A deep learning Bayesian framework for attribute driven inverse materials design☆15Mar 4, 2020Updated 5 years ago
- Clustering and Predictions with Multi-Task Gaussian Processes☆20Jan 20, 2026Updated last month
- A Generalised workflow for obtaining protein and peptide molecular structures, docking the peptide into the protein and running a molecul…☆15Jan 1, 2025Updated last year
- Light weight R package to do fast data splitting for cross-validation or train/valid/test splits☆13Apr 6, 2025Updated 10 months ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Nov 9, 2016Updated 9 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- Evolutionary Monte Carlo algorithm for optimization in chemical space.☆13Feb 9, 2026Updated 2 weeks ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 4 years ago
- Gene orthologs for model organisms in a tidy data format☆14Sep 29, 2022Updated 3 years ago
- Scripts for running lsc model on other datasets☆13May 25, 2019Updated 6 years ago
- R package for multiblock analyses☆17Apr 1, 2025Updated 11 months ago
- Fast Implementations of the Diffusion Decision Model's PDF☆17Aug 1, 2024Updated last year
- ☆22May 5, 2023Updated 2 years ago
- An MPI based parallel implementation of Autodock Vina☆17Apr 3, 2020Updated 5 years ago
- ☆13Jul 11, 2017Updated 8 years ago
- Extra datasets for torch☆17Mar 11, 2025Updated 11 months ago
- ☆18Sep 29, 2021Updated 4 years ago
- Diversity Indices for Numerical Matrices☆19Feb 20, 2026Updated last week
- The MULTICOM protein structure system. This repository includes the source code and documents of both template-based and template-free mo…☆17Nov 2, 2021Updated 4 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- Extreme Learning Machine using RcppArmadillo☆15Feb 1, 2026Updated last month
- Fast computation of some matrices useful in statistics☆21Jan 16, 2026Updated last month
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Nov 17, 2022Updated 3 years ago
- mGPfusion is a Gaussian process based method for predicting stability changes upon single and multiple mutations of proteins that comple…☆15May 24, 2018Updated 7 years ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆36Mar 28, 2022Updated 3 years ago
- Flexible Artificial Intelligence Docking☆17Aug 27, 2025Updated 6 months ago