Chas McGill

No but I saw the article and just moved here. I don’t want to have to move again!

Please repost for visibility! New to blue sky and want to make connections.

We’ll be at AIChE this week. Drop me a message if you want to talk about it. Also catch my student, Z Alam’s talk on the model on Thursday

EquiNet: Modeling Vapor-Liquid Equilibrium Using Simultaneous Neural-Network Predictions for Activity Coefficient and Vapor Pressure In this work, we present EquiNet: a robust neural network model for predicting vapor-liquid phase equilibrium in novel binary systems through the estimation of activity coefficients, which are central...

Check out our preprint on ChemRxiv, code on Github, and released model on Zenodo.

chemrxiv.org/engage/chemr...

Check out our new model! EquiNet lets you predict vapor-liquid-equilibrium for new binary systems.

The model predicts both activity coefficients and vapor pressures for the system. You can make VLE envelope predictions with just the SMILES and temperature or pressure.
#compchem

Hi Bluesky. I’m belatedly migrating over here looking for the old comp chem community from twitter.