BEGIN:VCALENDAR VERSION:2.0 PRODID:-//Memento EPFL// BEGIN:VEVENT SUMMARY:Tailoring catalysts for reactions involving multifunctional molecu les using machine learning DTSTART:20260414T151500 DTEND:20260414T161500 DTSTAMP:20260410T162655Z UID:c9f116df993ae2696e8b113ea49ff86f00f6a53fb6951f3e474bf400 CATEGORIES:Conferences - Seminars DESCRIPTION:Assistant Professor Tej Choksi\nAbstract\nFirst principles me thods and more recently machine learning\, have opened new avenues to syst ematize catalyst design. Yet\, computational efforts of the last 2+ decade s have primarily focused on reactions involving small molecules (C1-2\, O1 \, N1) that are activated by high-symmetry sites of extended surfaces at l ow surface coverages. In contrast\, most industrial processes involve larg e multi-functional molecules (e.g.\, cyclic hydrocarbons\, nitroarenes etc .) that are activated by low-symmetry sites of nanoclusters under high sur face coverages. Machine learning methods have emerged as a powerful approa ch to bridge this gap between first principles models and reality. Using p hysics-inspired machine learning trained on small datasets by active learn ing\, we identify next-generation bimetallic Pt catalysts for dehydrogenat ing liquid organic hydrogen carriers like methylcyclohexane. Using machine learned potentials\, we rationalize why functionalized nitroarenes adsorb in self-assembled monolayer-like arrangements on Pd catalysts\, consisten t with in situ surface characterization. We distil our learnings into a fo rward-looking viewpoint of the do’s and don’ts in using machine learne d potentials to predict the surface structure and reactivity of multi-func tional molecules.\n\nBiography\nTej has been a tenure-track Assistant Prof essor at Nanyang Technological University\, Singapore since Dec. 2019. He obtained his PhD in chemical engineering from Purdue University in Dec. 20 17 (advisor: Prof. Jeffrey Greeley) and thereafter completed his postdocto ral training at Stanford University (advisor: Dr. Frank Abild-Pedersen). H is group employs first principles methods and kinetic modelling to underst and how catalysts operate at the atomic scale. In addition to managing his research programme\, Tej is a Faculty Fellow of the NTU Honors College an d the Director of the undergraduate programme in chemical and biomolecular engineering. Tej has received the Outstanding Young Principal Investigato r of the AIChE\, Singapore Local Section (2022) and the Nanyang Education Award (2022) for excellence in teaching. Tej holds early career advisory b oard roles in the Journal of Catalysis\, ChemSusChem\, and Applied Catalys is A: General.\n  LOCATION:CH B3 30 https://plan.epfl.ch/?room==CH%20B3%2030 STATUS:CONFIRMED END:VEVENT END:VCALENDAR