Conference Agenda

Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).

 
 
Session Overview
Session
S1-05: Session 1
Time:
Monday, 13/June/2022:
10:30am - 12:20pm

Session Chair: Soledad Diaz
Location: Ariane 1 Room

Level 1

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Presentations
10:30am - 11:00am

A Novel Machine Learning-Based Optimization Approach for the Molecular Design of Solvents

Zihao Wang1, Teng Zhou1,2, Kai Sundmacher1,2

1Process Systems Engineering, Max Planck Institute for Dynamics of Complex Technical Systems, Sandtorstr. 1, D-39106 Magdeburg, Germany; 2Process Systems Engineering, Otto-von-Guericke University Magdeburg, Universitätsplatz 2, D-39106 Magdeburg, Germany



11:00am - 11:20am

On The Interpretability of Graph Neural Network in QSPR modeling

Fan Fan, Adem Rosenkvist Nielsen Aouichaoui, Gürkan Sin

Process and Systems Engineering Centre (PROSYS), Department of Chemical and Biochemical Engineering, Technical University of Denmark, Søltofts Plads, Building 228A, 2800 Kgs. Lyngby, Denmark



11:20am - 11:40am

Machine Learning for the prediction of the thermochemical properties (enthalpy and entropy of formation) of a molecule from its molecular descriptors

Cindy Trinh, Dimitrios Meimaroglou, Silvia Lasala, Olivier Herbinet

Université de Lorraine, CNRS, LRGP, France



11:40am - 12:00pm

Machine-learning based prediction of infinite-dilution activity coefficients of ionic liquids using physiochemical properties

Seongju Lee1, Jiyong Kim2

1Incheon National University, Korea, Republic of (South Korea); 2Sungkyunkwan University, Korea, Republic of (South Korea)



12:00pm - 12:20pm

A data driven model for prediction of adsorption energies on metallic surfaces

José Ignacio Arsuaga, Ana Inés Torres

Instituto de Ingeniería Química, Facultad de Ingeniería, Udelar, Uruguay



 
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