Friday, 21 October 2016

Adventures in Chemical Computing

On the evening of 20 October RSC Belgium members and friends welcomed our immediate past RSC president, Prof Dominic Tildesley to the British School of Brussels to talk to us about his chemical career and give us some insights on what the future holds for chemistry and computing. He also was able to present 'gold' RSC badges to three long term members of the society.

Prof Dominic Tildesley’s deep interest in computing, and software in particular, began in the summer of 1973. As a young undergraduate chemist at the end of his second year, he had the opportunity to take a summer job at IBM Hursley Park. Here he learnt to programme in their Development Laboratory and this experience captivated him and convinced him to take a PhD at Oxford University that would combine chemistry and his newfound appreciation of the computer.

In the 70s this involved a trek from the Chemistry Department to the Computing Centre in Oxford carrying a box of 500 punched cards as input for a 20 minute of run time overnight – and this was the state-of-the-art!

Following his doctorate Dominic went on to undertake postdoctoral research at Penn State and Cornell universities in the US before returning to the University of Southampton as a lecturer and then Professor of Theoretical Chemistry. He moved to Imperial College London in 1996 as Professor of Computational Chemistry.

Unusually Dominic then began an industrial career when in 1998 he took the role of Head of the Physical Science Group at Unilever Research at Port Sunlight. He remained there until 2012 when he was appointed Director of the European Centre for Atomic and Molecular Computation at the Ecole Polytechnique Federale de Lausanne in Switzerland.

Modelling first
Dominic was elected President of the Royal Society of Chemistry in 2014. In his inaugural speech as President he suggested that:
"the speed and development of computers is now so rapid, and the advances in modelling and informatics are so dramatic that in 15 years’ time, no chemist will be doing any experiment at the bench without trying to model it first." 
The main part of Dominic's talk took us through his reasoning behind that statement that is based on four pieces of evidence he has observed over his career.
  1. The massive (continuing) increase in the power of computing - he has seen a 1011 increase in computational power and a corresponding increase in storage in his time. As an interesting aside Dominic said that a current top-end petaflop computer (a petaflop is a unit of computing speed equal to one thousand million (1015) floating-point operations per second) needs a 10MW power supply!
  2. The imagination of theorists has brought forth significant methodological breakthroughs (such as computations of force fields) realised through robust software applications.
  3. Big data trumps the Hamiltonian equation by which he meant the new paradigm of machine learning and the use of data models to capture trends in experimental and simulated output.
  4. The involvement of industry and their hunger to use these computational methods as a tool for economic growth.
Dominic believes that despite the fact that chemistry is essentially and absolutely an experimental science, from this point forward, it will always be decorated and enhanced by modelling. And following his talk I think his audience at BSB now believes it too.

Gold membership
Before the talk Dominic presented 'gold' membership badges to three long-time RSC members: Brian Sutcliffe (pictured on right below), John Swift (on left below) and Rita Woodward.

Gold badges signify over 40 years membership of the Royal Society of Chemistry. Congratulations to our recipients!

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