Repository for 9th I-CoMSE virtual workshop for machine learning for molecules
☆15May 3, 2025Updated last year
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:
- C++ toolkit for post-processing molecular dynamics trajectories, with a focus on high-performance static and dynamic analyses of amorphou…☆28Updated this week
- Materials for 0.5-day MDAnalysis workshops☆14Jul 25, 2025Updated last year
- ☆23Mar 18, 2024Updated 2 years ago
- A repository dedicated to storing guided projects completed while learning data science concepts with Dataquest.☆15Jan 11, 2025Updated last year
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 3 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Jul 21, 2022Updated 4 years ago
- ☆16Jan 31, 2026Updated 5 months ago
- Process Control Laboratory☆14Dec 7, 2020Updated 5 years ago
- Material for Data Driven Process Systems Engineering Course☆13Apr 27, 2023Updated 3 years ago
- Simulation of ODMR spectra for Nitrogen Vacancy ensembles☆15Jan 9, 2023Updated 3 years ago
- A mini-course offered to Undergrad chemistry students☆21Dec 30, 2021Updated 4 years ago
- More efficient and faster version of pyscal☆31May 1, 2026Updated 2 months ago
- ☆12Apr 16, 2021Updated 5 years ago
- Materials to assist the Reactor Design course CHBE355 with Python programming☆12Oct 12, 2018Updated 7 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.
- Python package for data analysis for dipolar EPR spectroscopy☆22May 31, 2026Updated last month
- A simple walkthrough and template for NEB runs on VASP.☆19Jan 28, 2022Updated 4 years ago
- Introduction to cyclic peptide simulations and our group's protocols.☆18Sep 21, 2023Updated 2 years ago
- Materials for 2024☆13Dec 20, 2024Updated last year
- Structural constraint integration in a generative model for the discovery of quantum materials☆34Oct 2, 2025Updated 9 months ago
- ☆16Oct 13, 2025Updated 9 months ago
- ☆10Mar 31, 2023Updated 3 years ago
- This repo contains code for specific quantum papers i've read. Check my Medium blogs for more.☆17Jun 27, 2024Updated 2 years ago
- PaiNN in jax☆11Jan 14, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A Python library for NMR simulation☆29Updated this week
- ☆15May 17, 2024Updated 2 years ago
- PolyMetriX is a comprehensive Python library that powers the entire machine learning workflow for polymer informatics.☆47Jul 15, 2026Updated last week
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Software for automated molecular dynamics simulation☆30Mar 5, 2026Updated 4 months ago
- Program for revealing non-covalent interactions☆37Oct 21, 2022Updated 3 years ago
- FS-GNNTR: Few-shot Learning with Transformers via Graph Embeddings for Molecular Property Prediction☆19Mar 21, 2025Updated last year
- Graph Learning over Macromolecule Representations☆25Dec 31, 2022Updated 3 years ago
- Code repository for the book 'Machine Learning in Python for Dynamic Process Systems'☆16Jan 13, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆12Dec 13, 2023Updated 2 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 7 years ago
- Few-shot machine learning for low-data drug discovery.☆20Jun 24, 2022Updated 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…☆23Sep 24, 2025Updated 10 months ago
- An interactive structure viewer alongside its simulated diffraction pattern☆19Jul 13, 2026Updated last week
- A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆11May 28, 2022Updated 4 years ago
- Course material for an undergraduate quantum chemistry lab class☆55Aug 28, 2024Updated last year