☆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
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Aug 28, 2023Updated 2 years ago
- ☆32Aug 28, 2025Updated 9 months ago
- Source code of the paper "Prediction of Molecular Absorption Wavelength Using Deep Neural Networks"☆10May 29, 2022Updated 4 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.
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆22May 11, 2023Updated 3 years ago
- Site-of-Metabolsim prediction using Graph Neural Networks.☆15Mar 30, 2023Updated 3 years ago
- ☆23Mar 8, 2024Updated 2 years ago
- Synthetic Bayesian Classification☆50Jan 18, 2021Updated 5 years ago
- Open Source Mycetoma's First Series of Molecules☆10Sep 22, 2025Updated 8 months ago
- ☆25Mar 8, 2023Updated 3 years ago
- Protein surface topographical mapping tool☆30Aug 17, 2023Updated 2 years ago
- Open Source Antibiotics Series 2☆10Jan 23, 2023Updated 3 years ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- ☆33Mar 11, 2023Updated 3 years ago
- Saliency calculation module for Chainer☆12May 28, 2019Updated 7 years ago
- ☆20Jul 14, 2022Updated 3 years ago
- Predict optical properties of molecules with machine learning.☆37Jul 30, 2025Updated 10 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Nov 24, 2025Updated 6 months ago
- ☆30Jan 15, 2026Updated 4 months ago
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Feb 10, 2026Updated 4 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated last month
- Machine Learning tools for Coarse Graining☆31Jun 2, 2026Updated last week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year
- A Deep LEArning-based Mass Spectra Embedder for spectral similarity scoring☆12Jun 18, 2025Updated 11 months 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
- [IEEE T-BIOM] FaceXBench: Evaluating Multimodal LLMs on Face Understanding☆20Jan 15, 2026Updated 4 months ago
- ☆11Oct 28, 2022Updated 3 years ago
- A simple molecule fragmentation method.☆42Oct 20, 2023Updated 2 years ago
- PIGNet source code☆57Feb 13, 2022Updated 4 years ago
- Computing the Committor with the Committor: an Anatomy of the Transition State Ensemble☆14Jul 12, 2024Updated last year
- Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".☆23Jul 11, 2022Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Minecraft mod, which adds an Angel Ring, which allows flying.☆13Aug 16, 2025Updated 9 months ago
- Python implementation of Underdamped Langevin Inference, a method to infer the dynamical equation of underdamped stochastic systems from …☆17Jun 20, 2025Updated 11 months ago
- PREVENT: PRotein Engineering by Variational frEe eNergy approximaTion☆13Jul 4, 2024Updated last year
- Transformer in Chemical Language Model sometimes misunderstands chirality☆13Apr 19, 2024Updated 2 years ago
- ☆41May 22, 2024Updated 2 years ago
- ☆13Apr 18, 2022Updated 4 years ago
- Useful functions for working with small molecules☆60Feb 15, 2026Updated 3 months ago