Using Deep Learning to predict properties of Chemicals
☆14Dec 11, 2018Updated 7 years ago
Alternatives and similar repositories for DeepChem
Users that are interested in DeepChem 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 GGNN-GWM based step-wise framework for Chemical Synthesis Prediction☆20Oct 1, 2019Updated 6 years ago
- Spring 2017 Chemical and Reaction Engineering☆12May 9, 2017Updated 9 years ago
- A deep learning framework for predicting chemical synthesis☆26Aug 12, 2024Updated last year
- Django based chemical database/inventory☆18Feb 20, 2014Updated 12 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 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.
- Non Metric Space ( Approximate ) Library in R☆12Feb 2, 2023Updated 3 years ago
- This repository contains Chemical Engineering projects.☆12Sep 22, 2014Updated 11 years ago
- Optimizing Chemical Reactions with Deep Reinforcement Learning☆122Mar 3, 2021Updated 5 years ago
- An introduction to machine learning for chemical property prediction☆22Dec 28, 2018Updated 7 years ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆47Mar 29, 2021Updated 5 years ago
- Reinforcement Learning for Improving Chemical Reaction Performance☆14Aug 26, 2025Updated 8 months ago
- The Chemical Reaction Optimization (CRO) algorithm with dependent classes in python 3.☆11Apr 21, 2020Updated 6 years ago
- A library for solving POMDPs☆11Apr 15, 2025Updated last year
- Collection of tutorials for OpenSMOKE++ solvers☆23Jan 7, 2026Updated 4 months 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.
- Chemical Identification from images using a CNN☆12Sep 14, 2022Updated 3 years ago
- AsynchroNous Disk-based Representation of MassivE DAta: An R package aimed at replacing ff for storing large data objects.☆11Nov 21, 2025Updated 6 months ago
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated 2 years ago
- Input- hand-drawn image of molecule... Output- SMILES format molecule name☆16Apr 23, 2019Updated 7 years ago
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 4 years ago
- ☆12May 3, 2026Updated 2 weeks ago
- ☆12Oct 21, 2018Updated 7 years ago
- ☆11May 12, 2026Updated last week
- Core utilities for single-cell RNA-seq☆13Apr 6, 2026Updated last month
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Deep reinforcement learning for design of chemical engineering processes☆39Mar 7, 2023Updated 3 years ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Nov 9, 2016Updated 9 years ago
- The Databionic swarm is an unsupervised machine learning method for cluster analysis and the visualization of structures of high-dimensio…☆12May 15, 2024Updated 2 years ago
- Model-based clustering package for mixed data☆13Mar 23, 2026Updated last month
- Gene orthologs for model organisms in a tidy data format☆15Sep 29, 2022Updated 3 years ago
- In silico chemical library engine for high-accuracy chemical property prediction☆64May 2, 2025Updated last year
- ☆13Jul 13, 2019Updated 6 years ago
- Extreme Learning Machine using RcppArmadillo☆15Feb 1, 2026Updated 3 months ago
- ☆11Apr 23, 2026Updated 3 weeks 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.
- 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
- Extra datasets for torch☆17Apr 30, 2026Updated 3 weeks ago
- Light weight R package to do fast data splitting for cross-validation or train/valid/test splits☆13Apr 6, 2025Updated last year
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆19May 3, 2024Updated 2 years ago
- NMR Chemical Shifts from Molecular Dynamics Simulation☆15Sep 17, 2021Updated 4 years ago
- An integrated framework for chemical reaction feasibility prediction. This is a structured solution for one of the Chemistry Challenges o…☆12May 31, 2022Updated 3 years ago