Search Results for "molecular"

...All tutorials are designed to be run on Google collab (or locally if you prefer). Tutorials are arranged in a suggested learning sequence that will take you from beginner to proficient at molecular machine learning and computational biology more broadly.

...The main goal of this project is to provide a simple but flexible framework for creating graph neural networks (GNNs). You can use Spektral for classifying the users of a social network, predicting molecular properties, generating new graphs with GANs, clustering nodes, predicting links, and any other task where data is described by graphs. Spektral implements some of the most popular layers for graph deep learning. Spektral also includes lots of utilities for representing, manipulating, and transforming graphs in your graph deep learning projects. ...

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).