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HetSys News

Prizes awarded at HetSys summer conference

At the 2022 HetSys summer conference prizes were awarded to

Congratulations to all the winners, and to all the other HetSys students too for their excellent talks and posters!

Thanks to our keynote speakers Catherine Powell and Keith Butler for their inspiring talks. You can see a selection of photos from the event at our Flickr page.

Fri 22 Jul 2022, 12:05

Poster Prize at COSIRES 2022

Computer Simulation of Irradiation Effects in Solids (COSIRES) is an international conference held every two years, focused on recent advances in computational modelling of irradiation-induced phenomena in materials, for both fusion and fission applications. The 15th iteration of this conference convened last month in Porquerolles, France.

We are pleased to announce that Lakshmi Shenoy from Cohort 2 was awarded the prize for best poster at COSIRES 2022, for her work on Developing a machine learning interatomic potential for simulation of fracture in alpha-iron.  

Congratulations, Lakshmi!

Mon 27 Jun 2022, 11:38

HetSys research features as an Editors' Pick in the Journal of Chemical Physics.

Idil Ismail, a current 3rd year HetSys student and her supervisor Scott Habershon have had their latest paper featured as an Editors' Pick in the Journal of Chemical Physics.

To date, several reaction discovery tools have been developed to accelerate and automate mechanistic elucidation. However, despite significant progress in this area, there is no single approach capable of rapidly assessing key kinetic parameters such as activation energies, without resorting to expensive first-principles calculations. In this paper, Idil and Scott show how machine learning (ML) can be used to accelerate chemical discovery pipelines; and evaluate the impact of the uncertainty associated with ML prediction of activation energies on the observable properties of chemical reaction networks based on microkinetic simulations using ML predictions.

You can read the article online here.

You can read more about Idil and Scott's work here.

Tue 21 Jun 2022, 11:22

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