Code to build a probabilistic predictive model for HSP
☆39Mar 10, 2022Updated 3 years ago
Alternatives and similar repositories for gpHSP
Users that are interested in gpHSP are comparing it to the libraries listed below
Sorting:
- R codes for generating candidates of novel polymers with high thermal conductivity using iqspr (R package)☆15Jan 22, 2019Updated 7 years ago
- Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…☆17Dec 27, 2017Updated 8 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- ☆13Sep 10, 2024Updated last year
- XenonPy is a Python Software for Materials Informatics☆149Jul 15, 2024Updated last year
- AqSolDB: A curated aqueous solubility dataset contains 9.982 unique compounds.☆29Apr 18, 2020Updated 5 years ago
- ☆14Mar 28, 2019Updated 6 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Feb 15, 2022Updated 4 years ago
- ☆32Feb 27, 2026Updated last week
- Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) model code (used within the online model AIOMFAC-web…☆22Oct 16, 2025Updated 4 months ago
- ☆21Sep 19, 2025Updated 5 months ago
- A Graph Neural Network (Geometric machine learning) for molecular generation☆21Aug 12, 2019Updated 6 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated last year
- Small algorithm for getting Antoine's coefficient to calculate vapor pressure from NIST web book.☆11May 30, 2021Updated 4 years ago
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Jul 25, 2024Updated last year
- ☆11Aug 3, 2023Updated 2 years ago
- Deep Learning And Applied Artificial Intelligence Project 2019/2020 - Molecular Synthesis & Reconstruction☆13Aug 31, 2021Updated 4 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- ☆13Nov 29, 2024Updated last year
- Solv@TUM - The Solvation Free Energy Database☆13Mar 31, 2024Updated last year
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆12Feb 22, 2022Updated 4 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 2 years ago
- Autonomous characterization of molecular compounds from small datasets without descriptors☆45Jun 25, 2025Updated 8 months ago
- Source code for predictive techniques provided in the UManSysProp facility.☆12May 15, 2024Updated last year
- An interactive data exploration tool for json structured ionic liquid data from ILThermo (NIST)☆11Mar 1, 2024Updated 2 years ago
- The inverse materials design is a key topic of materials science nowadays. The proposed software solutions are useful tools for decision …☆11Jul 15, 2020Updated 5 years ago
- Input- hand-drawn image of molecule... Output- SMILES format molecule name☆16Apr 23, 2019Updated 6 years ago
- ☆13Nov 1, 2023Updated 2 years ago
- A web based application predicts water solubility of any given chemical compound known or unknown☆14Jul 4, 2021Updated 4 years ago
- A deep learning solvation model☆13Aug 24, 2021Updated 4 years ago
- ☆14Jul 13, 2022Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆11Jan 17, 2020Updated 6 years ago
- ☆13Aug 5, 2025Updated 7 months ago
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆28Apr 25, 2021Updated 4 years ago
- LVPP sigma-profile database + COSMO-SAC parametrizations☆73Nov 10, 2025Updated 3 months ago
- Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.☆15May 5, 2018Updated 7 years ago
- Convergence of multiple synthetic paradigms in a universally programable chemical synthesis machine☆12Feb 9, 2021Updated 5 years ago
- ☆12Dec 10, 2020Updated 5 years ago
- ☆13Jul 13, 2019Updated 6 years ago