Search Results for "neural python"
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Showing 2 open source projects for "neural python"
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GNNePCSAFT
Smart Thermodynamic Modeling with Graph Neural Networks
Our project harnesses the power of Graph Neural Network (GNN) to estimate pure-component parameters of the state-of-the-art Equation of State, PC-SAFT. We aim to empower users to leverage this robust equation without the need for prior experimental data, revolutionizing the calculation of thermodynamic properties and enhancing process simulations. FeOS is used for the PC-SAFT calculations. The estimated parameters can be used in DWSIM and Aspen HYSYS process simulators. -
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CRP - Chemical Reaction Prediction
Predicting Organic Reactions using Neural Networks.
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).
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