Quantum machine learning (QML) molecular representations and core functions
☆25Feb 21, 2026Updated last month
Alternatives and similar repositories for qmllib
Users that are interested in qmllib are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆19Mar 23, 2026Updated 2 weeks ago
- Evolutionary Monte Carlo algorithm for optimization in chemical space.☆13Feb 9, 2026Updated 2 months ago
- Jupyter Notebooks for Python Introduction, University of Basel, May 2020☆14May 15, 2020Updated 5 years ago
- Quick and dirty protonation☆18Jun 15, 2022Updated 3 years ago
- LaplacianNB is a Python module developed at Novartis AG for Naive Bayes classifier for laplacian modified models based on scikit-learn Na…☆15Aug 28, 2025Updated 7 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- ☆12Oct 21, 2018Updated 7 years ago
- Python script that receives a molecular dynamics or Monte Carlo trajectory and performs agglomerative clustering to classify similar stru…☆29Nov 1, 2025Updated 5 months ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆24Nov 6, 2025Updated 5 months ago
- A class to calculate different types of natural orbitals based on the output of electronic structure code.☆16Feb 25, 2018Updated 8 years ago
- xyz2mol for transition metal complexes.☆20Feb 6, 2026Updated 2 months ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- ☆26Jul 30, 2025Updated 8 months ago
- Toolkit containing implementations of GPU-accelerated approximate kernel models and efficient atomic representations. Yields accurate mod…☆14May 16, 2024Updated last year
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 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.
- A mini-course offered to Undergrad chemistry students☆21Dec 30, 2021Updated 4 years ago
- A Python based code to construct a Sorted Coulomb matrix from Smile strings (CSV input) of molecules . An optional scikit-learn is invoke…☆21Jan 15, 2017Updated 9 years ago
- bosonic quantum circuits☆19Jul 13, 2025Updated 8 months ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆28Nov 28, 2024Updated last year
- Contains relevant project files to publicly available tautomer database "Tautobase"☆21Nov 8, 2022Updated 3 years ago
- [WWW 25] USPTO-LLM: A Large Language Model-Assisted Information-enriched Chemical Reaction Dataset☆17Dec 12, 2024Updated last year
- ☆25Mar 24, 2026Updated 2 weeks ago
- Synthetic Accessibility via Fragment Assembly Generation☆23Updated this week
- Materials for the ML schools at IISC 2025☆14Jan 18, 2025Updated last year
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated last year
- ☆32Updated this week
- A stripped-down set of just antechamber, sqm, and tleap.☆34Sep 20, 2021Updated 4 years ago
- Applying Imagination-Augmented Agents for Deep Reinforcement Learning to the Rubik's Cube☆16Jul 26, 2018Updated 7 years ago
- Quantum Computing Cheat Sheet☆26Nov 8, 2016Updated 9 years ago
- python API for rowan☆19Apr 2, 2026Updated last week
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆39Oct 4, 2023Updated 2 years ago
- Teaching material for the course Advanced Quantum Materials at Aalto University☆75Jun 20, 2025Updated 9 months ago
- ☆11Jun 11, 2025Updated 9 months ago
- 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.
- Getting started docs, examples, tutorials, and use cases.☆11Jun 15, 2021Updated 4 years ago
- An Alfred Wrapper for the TOD Rust App for quickly adding tasks to your Todoist Inbox using Todoist NLP☆16Sep 21, 2024Updated last year
- Material for the workshop at FortranCon 2020☆19Jul 11, 2020Updated 5 years ago
- Basis set optimization library for quantum chemistry☆36Jun 27, 2025Updated 9 months ago
- An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings☆13Feb 1, 2025Updated last year
- This repository contains the code for our paper "Robust Representation Learning with Reliable Pseudo-labels Generation via Self-Adaptive …☆14Nov 23, 2023Updated 2 years ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆29May 1, 2021Updated 4 years ago