Python Jupyter Notebooks to reproduce the results in our paper, "Applying machine learning techniques to predict the properties of energetic materials"
☆22Apr 7, 2021Updated 4 years ago
Alternatives and similar repositories for Machine-Learning-Energetic-Molecules-Notebooks
Users that are interested in Machine-Learning-Energetic-Molecules-Notebooks are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Molecular machine learning toolkit☆28Sep 24, 2021Updated 4 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Apr 11, 2021Updated 4 years ago
- Algorithms to analyze and predict molecular structures☆24Jul 4, 2025Updated 8 months ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆12Feb 22, 2022Updated 4 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- A lightweight visualization tool for molecules and their properties☆15Sep 19, 2017Updated 8 years ago
- JavaScript based molecule structure editor☆15Oct 14, 2009Updated 16 years ago
- Input- hand-drawn image of molecule... Output- SMILES format molecule name☆16Apr 23, 2019Updated 6 years ago
- 个人开发工具库☆17Apr 30, 2022Updated 3 years ago
- This repository will house information and code examples of pulling thermodynamic data from metal alloy systems from the NIST alloy data …☆12Jun 2, 2022Updated 3 years ago
- Link molecular structures of chemicals (in form of topological fingerprints) with multiple targets☆11Dec 19, 2024Updated last year
- A collection of molecular optimisers and property calculators for use with stk.☆24Dec 7, 2025Updated 3 months ago
- JSME Molecule Editor ipywidget for jupyter notebook☆12Jul 5, 2025Updated 8 months ago
- Tutorials as used in the user meetings. (Please assign a git tag for the revision used for the UM)☆14May 20, 2025Updated 10 months ago
- 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.
- Crop Yield Prediction using various ML approaches - Random-Forest Regressor, Gradient-Boosting Regressor, Decision-Tree Regressor, Suppo…☆10Jul 13, 2023Updated 2 years ago
- ☆12Dec 10, 2018Updated 7 years ago
- High-throughput framework for running molecular simulations for METL☆22Sep 18, 2025Updated 6 months ago
- ☆13Apr 11, 2019Updated 6 years ago
- Feature selection for machine learning using mutual information.☆15Dec 4, 2024Updated last year
- Materials representation plays a key role in machine learning based prediction of materials properties and new materials discovery. Curre…☆13Jan 15, 2021Updated 5 years ago
- Repo for Machine Learning Models for Renewable Energy Forecasting Research Paper (DOI: 10.1080/09720510.2020.1721636)☆14Jan 9, 2021Updated 5 years ago
- A library to interface molecules and machine learning.☆62Jul 31, 2019Updated 6 years ago
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Jul 25, 2025Updated 8 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Twitter retrosynthesis bot☆13Jul 10, 2022Updated 3 years ago
- The App Store for VMD extensions.☆14Jan 14, 2023Updated 3 years ago
- ☆26Apr 14, 2024Updated last year
- Predicting Algae's age using different attributes and Machine Learning Algorithms for Regression Analysis.☆10Apr 20, 2019Updated 6 years ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆67Sep 9, 2019Updated 6 years ago
- This is the code corresponding to my blog post "Generative Adversarial Networks (GANs) for Beginners: Generating Images of Distracted Dri…☆11Feb 5, 2019Updated 7 years ago
- A combination of lightweight, high specific strength, and good castability make magnesium alloys a promising engineering material for the…☆13Dec 1, 2020Updated 5 years ago
- First-principles calculated elastic and mechanical properties of 2D materials and their heterostructures☆16Mar 5, 2024Updated 2 years ago
- 使用LSTM预测回归问题,使用注意力机制自动提取特征的重要程度。Using LSTM to predict regression problems, Attention mechanism is used to automatically extract the impor…☆18Aug 30, 2020Updated 5 years ago
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- DramKit是一个Python工具库,其目标是提升日常工作效率。dramkit is a toolbox, its name comes from Doraemon's Pocket.☆16May 21, 2023Updated 2 years ago
- J. Zhang and J. Wang, "Improved Whale Optimization Algorithm Based on Nonlinear Adaptive Weight and Golden Sine Operator", IEEE Access, v…☆12Sep 23, 2021Updated 4 years ago
- Created a RNN with LSTM cells to learn patterns from SMILES Strings, and use them to generate new molecular structures.☆18Mar 18, 2019Updated 7 years ago
- ☆13Mar 17, 2019Updated 7 years ago
- ☆13Oct 3, 2016Updated 9 years ago
- This project aims to design, develop and implement the training model by using different inputs data. The machine will able to learn the …☆13Sep 22, 2020Updated 5 years ago
- How would you predict the compressive strength of concrete as a function of its constituent materials and curing time? In this portfolio …☆12Nov 27, 2020Updated 5 years ago