CRP - Chemical Reaction Prediction download

The intend is to solve the forward-reaction prediction problem, where the reactants are known and the interest is in generating the reaction products using Deep learning. This Graphical User Interface takes simplified molecular-input line-entry system (SMILES) as an input and generates the product SMILE & molecule.

Beam search is used in Version 2, to generate top 5 predictions.
Maximum input length for the model is 15 (excluding spaces).

Features

Cheminformatics
Neural Networks
NLP
Deep Learning
Python
Qt
SMILES

Project Samples

Project Activity

See All Activity >

License

MIT License

Follow CRP - Chemical Reaction Prediction

CRP - Chemical Reaction Prediction Web Site

Other Useful Business Software

AI-powered service management for IT and enterprise teams

Enterprise-grade ITSM, for every business

Give your IT, operations, and business teams the ability to deliver exceptional services—without the complexity. Maximize operational efficiency with refreshingly simple, AI-powered Freshservice.

Try it Free

Rate This Project

User Reviews

Be the first to post a review of CRP - Chemical Reaction Prediction!

Additional Project Details

Operating Systems

Linux, Windows

User Interface

Programming Language

Python

Related Categories

Python Chemistry Software, Python Machine Learning Software, Python Deep Learning Frameworks, Python Natural Language Processing (NLP) Tool

Registered

2018-07-12

Similar Business Software

Vertex AI

Build, deploy, and scale machine learning (ML) models faster, with fully managed ML tools for any use case. Through Vertex AI Workbench, Vertex AI is natively integrated with BigQuery, Dataproc, and Spark. You can use BigQuery ML to create and execute machine learning models in BigQuery...

See Software
LM-Kit.NET

LM-Kit.NET is a cutting-edge, high-level inference SDK designed specifically to bring the advanced capabilities of Large Language Models (LLM) into the C# ecosystem. Tailored for developers working within .NET, LM-Kit.NET provides a comprehensive suite of powerful Generative AI tools, making...

See Software
Google Cloud BigQuery

BigQuery is a serverless, multicloud data warehouse that simplifies the process of working with all types of data so you can focus on getting valuable business insights quickly. At the core of Google’s data cloud, BigQuery allows you to simplify data integration, cost effectively and securely...

See Software
Qloo

Qloo is the “Cultural AI”, decoding and predicting consumer taste across the globe. A privacy-first API that predicts global consumer preferences and catalogs hundreds of millions of cultural entities. Through our API, we provide contextualized personalization and insights based on a deep...

See Software
Google AI Studio

Google AI Studio is a unified development platform that helps teams explore, build, and deploy applications using Google’s most advanced AI models, including Gemini 3. It brings text, image, audio, and video models together in one interactive playground. With vibe coding, developers can use...

See Software
Fraud.net

Fraudnet's AI-driven platform empowers enterprises to prevent threats, streamline compliance, and manage risk in real-time. Our sophisticated machine learning models continuously learn from billions of transactions to identify anomalies and predict fraud attacks. Our unified solutions:...

See Software