Repository for 9th I-CoMSE virtual workshop for machine learning for molecules
☆15May 3, 2025Updated 10 months ago
Alternatives and similar repositories for 9th_workshop_ml_for_molecules
Users that are interested in 9th_workshop_ml_for_molecules are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆22Mar 18, 2024Updated 2 years ago
- More efficient and faster version of pyscal☆28Mar 2, 2026Updated 3 weeks ago
- Materials for 0.5-day MDAnalysis workshops☆14Jul 25, 2025Updated 8 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 2 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Jul 21, 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.
- A repository dedicated to storing guided projects completed while learning data science concepts with Dataquest.☆13Jan 11, 2025Updated last year
- Introduction to cyclic peptide simulations and our group's protocols.☆16Sep 21, 2023Updated 2 years ago
- Process Control Laboratory☆14Dec 7, 2020Updated 5 years ago
- A mini-course offered to Undergrad chemistry students☆21Dec 30, 2021Updated 4 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆20Sep 24, 2025Updated 6 months ago
- A simple walkthrough and template for NEB runs on VASP.☆18Jan 28, 2022Updated 4 years ago
- ☆11Apr 16, 2021Updated 4 years ago
- Materials to assist the Reactor Design course CHBE355 with Python programming☆12Oct 12, 2018Updated 7 years ago
- Simulation of ODMR spectra for Nitrogen Vacancy ensembles☆13Jan 9, 2023Updated 3 years ago
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- A Python library for NMR simulation☆26Jan 15, 2024Updated 2 years ago
- Materials for 2024☆13Dec 20, 2024Updated last year
- ☆10Mar 31, 2023Updated 2 years ago
- Material for Data Driven Process Systems Engineering Course☆12Apr 27, 2023Updated 2 years ago
- PaiNN in jax☆11Jan 14, 2025Updated last year
- Python package for data analysis for dipolar EPR spectroscopy☆22Mar 18, 2026Updated last week
- Code repository for the book 'Machine Learning in Python for Dynamic Process Systems'☆14Jan 13, 2024Updated 2 years ago
- Build coarse-grained mapping for molecules from a web-GUI☆18Sep 10, 2021Updated 4 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- NordVPN Threat Protection Pro™ • AdTake your cybersecurity to the next level. Block phishing, malware, trackers, and ads. Lightweight app that works with all browsers.
- FS-GNNTR: Few-shot Learning with Transformers via Graph Embeddings for Molecular Property Prediction☆18Mar 21, 2025Updated last year
- A lightweight, single header OpenGL engine.☆15Sep 6, 2025Updated 6 months ago
- ☆12Dec 13, 2023Updated 2 years ago
- Graph Learning over Macromolecule Representations☆24Dec 31, 2022Updated 3 years ago
- A package for deriving coarse-grain potentials using MultiState Iterative Boltzmann Inversion (MS-IBI)☆18Mar 20, 2026Updated last week
- Tool to convert '.com' Gaussian files into files supported by 3D rendering programs, such as Blender, Maya, and others.☆14Mar 18, 2026Updated last week
- Datasets from a fluid catalytic cracking unit to evaluate FDD techniques☆24Dec 3, 2023Updated 2 years ago
- Program for revealing non-covalent interactions☆36Oct 21, 2022Updated 3 years ago
- FoKL-GP implements Karhunen-Loève decomposed Gaussian processes with built-in forward variable selection. Decomposed GPs are key to embed…☆18Dec 6, 2025Updated 3 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Prompting Techniques for Attorneys☆14Mar 10, 2026Updated 2 weeks ago
- Few-shot machine learning for low-data drug discovery.☆19Jun 24, 2022Updated 3 years ago
- Codebase for controlling and managing the Acceleration Consortium (AC) Training Lab.☆17Jan 27, 2026Updated 2 months ago
- Automated bonded parameters for Martini 3☆26Jul 20, 2025Updated 8 months ago
- A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆11May 28, 2022Updated 3 years ago
- Mass and energy differential analysis for a Packed Bed Reactor (PBR) to produce the fuel additive MMH. This design was completed for my C…☆17Apr 7, 2019Updated 6 years ago
- An interactive structure viewer alongside its simulated diffraction pattern☆19Mar 16, 2026Updated last week