Deep learning for compound price prediction
☆19Aug 22, 2024Updated last year
Alternatives and similar repositories for CoPriNet
Users that are interested in CoPriNet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆49Mar 2, 2021Updated 5 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- ☆10Dec 17, 2020Updated 5 years ago
- Data from the COVID Moonshot project☆21Nov 9, 2023Updated 2 years 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.
- ☆20Nov 12, 2024Updated last year
- ☆18Aug 28, 2025Updated 11 months ago
- This is the code for our paper Ligand Binding Prediction using Protein Structure Graphs and Residual Graph Attention Networks☆11Apr 29, 2022Updated 4 years ago
- A molecular identifier and descriptor for all domains of chemistry.☆26Dec 23, 2025Updated 7 months ago
- Shaded 😎 quantile plots☆12Apr 14, 2022Updated 4 years ago
- Make a bunch of molecules☆98Nov 22, 2024Updated last year
- ☆12Dec 12, 2024Updated last year
- ☆122Jan 20, 2021Updated 5 years ago
- GNN enabled surrogate modeling for chemical docking☆16Nov 3, 2022Updated 3 years ago
- 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.
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆23Jun 30, 2025Updated last year
- implementation of Franck Farris recipes to produce wallpaper patterns☆11Mar 26, 2024Updated 2 years ago
- ☆32Oct 19, 2023Updated 2 years ago
- ☆41Jun 24, 2024Updated 2 years ago
- Extracting medicinal chemistry intuition via preference machine learning☆121Jun 12, 2026Updated last month
- Code and software used to design de novo protein nanomachines. Supplementary material for "Computational design of nanoscale rotational m…☆10Mar 19, 2022Updated 4 years ago
- Mechanical Turk on your own machine for chemical literature annotation☆13Feb 17, 2022Updated 4 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- ☆71Nov 7, 2023Updated 2 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.
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 6 years ago
- CReM: chemically reasonable mutations framework☆280Jul 9, 2026Updated last month
- ☆67May 25, 2021Updated 5 years ago
- Batched optimisation algorithms for neural network potential driven molecular dynamics.☆17Nov 27, 2025Updated 8 months ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆25Jun 23, 2022Updated 4 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Sep 2, 2024Updated last year
- Surrogate-based black-box optimization method for molecular properties☆13Oct 22, 2022Updated 3 years ago
- ☆11Mar 28, 2026Updated 4 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- This repository contains the training routines and the experiments presented in the paper "Graph Neural Networks for the prediction of in…☆14Jul 12, 2023Updated 3 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Dec 8, 2022Updated 3 years ago
- Computer-Aided Process Planner (CAPP) for Synthetic Biology Research☆11Jun 1, 2021Updated 5 years ago
- ☆13Mar 17, 2024Updated 2 years ago
- JSME Molecule Editor ipywidget for jupyter notebook☆12Jul 5, 2025Updated last year
- An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings☆13Feb 1, 2025Updated last year