☆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 10 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
- 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.
- Source code of the paper "Prediction of Molecular Absorption Wavelength Using Deep Neural Networks"☆10May 29, 2022Updated 4 years ago
- A bare-metal Python library for building and manipulating the molecular structures of proteins, nucleic acids, and small organic molecule…☆20Jun 9, 2026Updated last month
- ☆32Aug 28, 2025Updated 10 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Aug 28, 2023Updated 2 years 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☆50Jan 18, 2021Updated 5 years ago
- ☆23Mar 8, 2024Updated 2 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.
- Open Source Mycetoma's First Series of Molecules☆10Sep 22, 2025Updated 9 months ago
- 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 11 months ago
- ☆33Mar 11, 2023Updated 3 years ago
- The Expanded Package for IET Solvation☆13Feb 6, 2025Updated last year
- 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.
- ☆30Jan 15, 2026Updated 6 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 2 months ago
- PRIMoRDiA 1.0v source repository, executable built for Linux x86_64 machines and user guide☆15Oct 18, 2023Updated 2 years ago
- A Deep LEArning-based Mass Spectra Embedder for spectral similarity scoring☆12Updated this week
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆37Jun 16, 2026Updated last month
- 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
- 这是一个示范用的绵羊墙☆21Jan 18, 2017Updated 9 years ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year
- Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".☆23Jul 11, 2022Updated 4 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Feb 10, 2026Updated 5 months ago
- ☆11Oct 28, 2022Updated 3 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