Automatic Prediction of Peak Optical Absorption Wavelengths in Molecules using Convolutional Neural Networks
☆14Sep 2, 2024Updated last year
Alternatives and similar repositories for UVVIS
Users that are interested in UVVIS are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Source code of the paper "Prediction of Molecular Absorption Wavelength Using Deep Neural Networks"☆10May 29, 2022Updated 3 years ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- ☆13Oct 9, 2024Updated last year
- Implementation of the Data-Driven SIMCA method for MATLAB☆10Mar 30, 2021Updated 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.
- Supporting code for the paper "Discovering senolytics with deep learning"☆18Apr 24, 2023Updated 2 years ago
- IDToolkit: A Toolkit for Benchmarking and Developing Inverse Design Algorithms in Nanophotonics, KDD'23☆13Oct 21, 2023Updated 2 years ago
- Learning Machine Learning☆13Aug 24, 2023Updated 2 years ago
- Python module and scripts to run automated data extraction pipelines built using MaterialsBERT, GPT-3.5 and LlaMa 2 models.☆30Jun 25, 2025Updated 9 months ago
- ☆17Apr 15, 2023Updated 2 years ago
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 3 years ago
- ☆14May 15, 2024Updated last year
- ☆16Feb 3, 2025Updated last year
- Predict optical properties of molecules with machine learning.☆35Jul 30, 2025Updated 7 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- The dataset, code, and software for the paper 'Retention Time Prediction for Chromatographic Enantioseparation by Quantile Geometry-enhan…☆19Jul 18, 2023Updated 2 years ago
- OpenSpeedy mac版☆20Jul 31, 2025Updated 7 months ago
- An advanced research assistant that utilizes AI agents to generate novel research directions and analyze scientific literature. This plat…☆16Feb 26, 2025Updated last year
- Some GROMACS tutorials using methane and water☆15Dec 7, 2016Updated 9 years ago
- ☆21May 28, 2025Updated 9 months ago
- ☆20Dec 11, 2023Updated 2 years ago
- ☆20Jul 3, 2024Updated last year
- A collection of scripts for retrieving, storing, and querying SureChEMBL data.☆42Jul 11, 2024Updated last year
- A Comprehensive Topological Complexity Indicator for Small Molecules☆18Sep 14, 2024Updated last year
- 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.
- IUPAC SMILES+ Specification☆41Dec 12, 2023Updated 2 years ago
- ☆12May 12, 2023Updated 2 years ago
- BigSMILES☆10Jun 16, 2024Updated last year
- ☆29Feb 9, 2024Updated 2 years ago
- Deep learning tools for peptide substrate prediction and generation☆41Nov 20, 2025Updated 4 months ago
- Neural Inverse Design of Nanostructures☆48Oct 31, 2023Updated 2 years ago
- Hückel model + JAX☆13Oct 13, 2022Updated 3 years ago
- Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and opt…☆17Apr 20, 2025Updated 11 months ago
- Gromacs Topology Files for common Ionic Liquids☆24Jan 24, 2026Updated 2 months ago
- 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.
- 3D molecular structure generation for MD simulation☆10Apr 29, 2020Updated 5 years ago
- a tool for protein-ligand binding affinity prediction☆37Mar 12, 2023Updated 3 years ago
- GROMACS input files☆19May 17, 2023Updated 2 years ago
- Show me my GitHub contributions!☆10Mar 13, 2024Updated 2 years ago
- A Python library with visualization tools and workflows for quantum computing that utilize the best of what’s available. Can be used in J…☆14Mar 22, 2021Updated 5 years ago
- A ligand-and-structure dual-driven deep reinforcement learning method for target-specific molecular generation☆38May 16, 2025Updated 10 months ago
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆32Oct 23, 2025Updated 5 months ago