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New Trends in Computational Chemistry -ed. 2021 – Program

Thursday, September 9th

9:15-9:30Welcome by Eliseo Ruiz Sabin, IQTC Director
9:30-10:00RES Presentation
Dr Jordi Mas, RES Project Officer, BSC-CNS
CHAIR: Qinghua Liao
10:00-10:40“Computational discovery of molecular materials”
Prof. Kim Jelfs, Imperial College London
10:40-11:20“Atomistic simulations in the age of machine learning”
Prof. Michele Ceriotti, École polytechnique fédérale de Lausanne ‐ EPFL
CHAIR: Salomé Llabré
11:45-12:25Combining data science with quantum chemistry: Industrial applications in Healthcare and Electronics
Dr Jan Gerit Brandenburg, Merck KGaA
12:25-13:10“Breaking barriers: Atomistic simulations and AI for the chemical industry”
Dr Stephan Mohr, CSO, Nextmol
CHAIR: Jordi Cirera
15:00-15:40Development of new and highly accurate density functionals with machine learning.
Prof. Marivi Fernandez-Serra, Stony Brook University
15:40-16:20“Machine Learning for Molecular Dynamics”
Prof. Simon Olsson, Chalmers University of Technology
CHAIR: Manuel Kolb
16:30-17:10Modelling of Complex Energy Materials with Machine Learning.
Prof. Nongnuch Artrith, Utrecht University
17:10-18:00 Teaching a Neural Network about Chemical Reactivity.
Prof. Olexandr Isayev, Carnagie Mellon University

Friday, September 10th

CHAIR: Jordi Juarez Jimenez (Lecturer, Faculty of Pharmacy)
9:30-10:10 From Big Data to Smart Data: Data-Efficient Machine Learning for Materials and Energy Research.
Prof. Karsten Reuter, Fritz-Haber-Institut der Max-Planck-Gesellschaft
10:10-10:50AI-enhanced manufacturing: a common data-driven framework for industrial applications
Dr Federico Zipoli, IBM Research GMBH
10:50-11:30“Chemical Space Exploration”.
Prof. Jan Jansen, University of Copenhagen
CHAIR: Carles Curutchet
12:00-12:40 “Deep Learning for the Molecular Sciences”.
Prof. Frank Noe, Freie Universität Berlin
12:40-13:20“Molecular property prediction with accurate hydrophobicity descriptors”
Dr Enric Herrero Abellanas, CTO, Pharmacelera
13:20-14:00On Electrons and Machine Learning Force Fields.
Prof. Alexandr Tkachenko, Université du Luxembourg
14:00-14:15Closing Remarks