☆16Feb 20, 2024Updated 2 years ago
Alternatives and similar repositories for ML_UVvisModels
Users that are interested in ML_UVvisModels are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A framework that predicts the molecular structure when given Infrared and 13C Nuclear magnetic resonance spectra without referring to any…☆10Jan 17, 2024Updated 2 years ago
- ☆15Jun 7, 2022Updated 4 years ago
- a *biosynformatic* fingerprint to explore natural product distance and diversity☆25Aug 30, 2025Updated 11 months ago
- This Python package implements an extension to the k-means clustering algorithm for use with missing data.☆13Jun 27, 2020Updated 6 years ago
- ☆10Jan 19, 2024Updated 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.
- Source code of the paper "Prediction of Molecular Absorption Wavelength Using Deep Neural Networks"☆10May 29, 2022Updated 4 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Aug 28, 2023Updated 2 years ago
- ☆32Aug 28, 2025Updated 11 months ago
- Site-of-Metabolsim prediction using Graph Neural Networks.☆15Mar 30, 2023Updated 3 years ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆22May 11, 2023Updated 3 years ago
- ☆25Mar 8, 2023Updated 3 years ago
- Synthetic Bayesian Classification☆49Jan 18, 2021Updated 5 years ago
- ☆23Mar 8, 2024Updated 2 years ago
- Open Source Mycetoma's First Series of Molecules☆10Sep 22, 2025Updated 10 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A bare-metal Python library for building and manipulating the molecular structures of proteins, nucleic acids, and small organic molecule…☆20Updated this week
- Open Source Antibiotics Series 2☆10Jan 23, 2023Updated 3 years ago
- Protein surface topographical mapping tool☆29Aug 17, 2023Updated 2 years ago
- PREVENT: PRotein Engineering by Variational frEe eNergy approximaTion☆13Jul 4, 2024Updated 2 years ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- Saliency calculation module for Chainer☆12May 28, 2019Updated 7 years ago
- Predict optical properties of molecules with machine learning.☆37Jul 30, 2025Updated last year
- The Expanded Package for IET Solvation☆14Feb 6, 2025Updated last year
- ☆30Jan 15, 2026Updated 6 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- PRIMoRDiA 1.0v source repository, executable built for Linux x86_64 machines and user guide☆15Oct 18, 2023Updated 2 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 3 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆37Jun 16, 2026Updated last month
- A Deep LEArning-based Mass Spectra Embedder for spectral similarity scoring☆12Jul 17, 2026Updated 3 weeks ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Feb 10, 2026Updated 6 months ago
- ☆11Oct 28, 2022Updated 3 years ago
- 这是一个示范用的绵羊墙☆21Jan 18, 2017Updated 9 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".☆23Jul 11, 2022Updated 4 years ago
- A data-driven method combining symbolic regression and compressed sensing toward accurate & interpretable models.☆23Sep 9, 2021Updated 4 years ago
- PIGNet source code☆57Feb 13, 2022Updated 4 years ago
- Minecraft mod, which adds an Angel Ring, which allows flying.☆13Aug 16, 2025Updated 11 months ago
- ☆42May 22, 2024Updated 2 years ago
- Computing the Committor with the Committor: an Anatomy of the Transition State Ensemble☆14Jul 12, 2024Updated 2 years ago
- Python implementation of Underdamped Langevin Inference, a method to infer the dynamical equation of underdamped stochastic systems from …☆17Jun 20, 2025Updated last year