Search Results for "molecule"

Chemprop is a repository containing message-passing neural networks for molecular property prediction.

BioNeMo is an AI-powered framework developed by NVIDIA for protein and molecular generation using deep learning models. It provides researchers and developers with tools to design, analyze, and optimize biological molecules, aiding in drug discovery and synthetic biology applications.

RetroScheme was specifically designed to help Chemists in knowing potential starting material through retrosynthetic analysis. The App is basically a GUI wrapper for the library Aizynthfinder from Astrazeneca.. - The App is coupled with molecular sketching tool to sketch your compound - This was made to be easy for the user and can be used endlessly to assist in potential new drug synthesis

As a general data structure with strong expressive ability, graphs can be used to describe many problems in the real world, such as user networks in social scenarios, user and commodity networks in e-commerce scenarios, communication networks in telecom scenarios, and transaction networks in financial scenarios. and drug molecule networks in medical scenarios, etc. Data in the fields of text, speech, and images is easier to process into a grid-like type of Euclidean space, which is suitable for processing by existing deep learning models. Graph is a data type in non-Euclidean space and cannot be directly applied to existing methods, requiring a specially designed graph neural network system. ...

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).

This is a Matlab software package for single molecule FRET data analysis.