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SUMMARY:Towards the development of neural network potentials for describin
 g chemistry under challenging conditions - Samuel Brookes\, University of 
 Cambridge
DTSTART:20230503T140000Z
DTEND:20230503T143000Z
UID:TALK194143@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:The accurate modelling of chemical reactions in solution is a 
 well-established problem in chemistry. Ab initio methods provide accurate 
 descriptions of bond-making and bond-breaking events\, but the high comput
 ational costs prohibit an explicit treatment of solvent particles over che
 mically meaningful length and timescales. Recent developments in machine l
 earning have alleviated some of these issues\, yet several challenges rema
 in\, such as the accurate modelling of reactions at interfaces or under sp
 atially anisotropic conditions. \n\nIn this talk\, I will lay out ways to 
 address these problems through the development of a robust training proced
 ure for generating neural network potentials. Our protocol makes use of se
 veral important features\, such as active learning\, priority training\, d
 ataset reduction\, and corrections in the long-range interaction. Using th
 e example of the hydration reaction of CO2\, we demonstrate the effectiven
 ess of our protocol in exploring chemistry under gaseous\, bulk\, and inte
 rfacial conditions using just a single model. Our results show that the so
 lvation environment can significantly impact the energy landscape of the s
 ystem\, affecting reaction barriers\, product energies and stabilities\, m
 echanisms of reactions\, and conformational stability.\n\nWe believe that 
 our protocol can be applied to more complicated schemes of reaction\, such
  as pericyclic reactions\, 'on-water' reactions\, and liquid-phase heterog
 eneous catalysis. Our work contributes to the development of more efficien
 t and accurate methods for modelling chemical reactions under realistic co
 nditions\, with potential applications in fields such as materials science
 \, drug design\, and environmental chemistry.
LOCATION:Unilever Lecture Theatre\, Yusuf Hamied Department of Chemistry
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