Fast, parallelized implementation of Principal Component Analysis with constant memory consumption for large data sets.
☆12Feb 18, 2022Updated 4 years ago
Alternatives and similar repositories for FastPCA
Users that are interested in FastPCA are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Correlation-based feature selection of Molecular Dynamics simulations☆29Mar 31, 2026Updated last month
- Batched Energy-Entropy acquisition for Bayesian Optimization (NeurIPS 2024)☆11Jan 6, 2025Updated last year
- Notebooks for NYU Statistical Mechanics☆20Jul 6, 2023Updated 2 years ago
- Software for automated processing of alchemical free energy calculations☆12Nov 7, 2022Updated 3 years ago
- Generative backmapping of coarse-grained molecular systems using an equivariant graph neural network and flow-matching☆12Sep 17, 2025Updated 8 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Robust and stable clustering of molecular dynamics simulation trajectories.☆19Sep 2, 2022Updated 3 years ago
- NonEquilibrium Reaction-Diffusion Self-assembly Simulator☆14Feb 18, 2026Updated 3 months ago
- Analysis framework of dissipation-corrected targeted molecular dynamics (dcTMD) simulations.☆17Apr 7, 2026Updated last month
- ☆11May 12, 2026Updated last week
- Winter Break Collaboratory DS Boot Camp during the academic year of 2017-2018☆14Feb 12, 2018Updated 8 years ago
- Demo plugin for PyMOL with PyQt☆12Jun 14, 2019Updated 6 years ago
- Tools for coarse-grained molecular dynamics simulations using the SPICA force field☆13May 12, 2026Updated last week
- A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling metho…☆24Sep 26, 2024Updated last year
- A DL-based framework for sequence and shape motif identification in the human genome☆11May 26, 2023Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- calculating RMSD between 2 conformers with different atom names☆14Jan 13, 2021Updated 5 years ago
- Printing text using protein structures☆14Aug 9, 2021Updated 4 years ago
- MDverse web scrapper 🔎🔧📄☆15Feb 21, 2026Updated 2 months ago
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆18May 7, 2025Updated last year
- Implementation of the AIControl paper in Julia 1.0☆17Mar 4, 2019Updated 7 years ago
- ☆19Apr 7, 2025Updated last year
- Software package for FEP☆23Mar 3, 2026Updated 2 months ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆25Jun 8, 2024Updated last year
- Cryptic pocket prediction using AlphaFold 2☆25Nov 27, 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.
- ☆21Mar 14, 2023Updated 3 years ago
- An experimental package for deep learning for molecular docking☆21Mar 21, 2020Updated 6 years ago
- A Bioconductor/R package for longitudinal system suitability monitoring and quality control for proteomic experiments☆10Feb 7, 2026Updated 3 months ago
- ☆22Dec 15, 2022Updated 3 years ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆25Jul 21, 2024Updated last year
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Oct 27, 2022Updated 3 years ago
- ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the co…☆18Jul 11, 2024Updated last year
- Open Source Antibiotics Series 2☆10Jan 23, 2023Updated 3 years ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆26Sep 15, 2022Updated 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.
- MaxEnt code for fitting simulation outcomes/statistical models to observations☆16Jun 28, 2022Updated 3 years ago
- A collection of PyMOL plugins to visualize atomic bonds.☆22Sep 2, 2020Updated 5 years ago
- Utilities for downloading and managing protein FASTA files.☆14Mar 20, 2024Updated 2 years ago
- Tutorials as used in the user meetings. (Please assign a git tag for the revision used for the UM)☆13May 20, 2025Updated 11 months ago
- Calculating paramagnetic NMR effects in proteins☆10May 20, 2022Updated 4 years ago
- iPat allows you to perform GWAS and GS with drags and clicks!☆11Jul 12, 2022Updated 3 years ago
- Program Package for Sampling, Training and Applying ML-based Potential models☆12Updated this week