Philippe Schwaller  Philippe Schwaller photo         

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Predoctoral Researcher
Zurich Research Laboratory, Zurich, Switzerland



I received my Bachelor’s and Master’s degrees from EPFL (École Polytechnique Fédérale de Lausanne, Switzerland) and I spent the last year of my Bachelor’s studies as an ERASMUS student at the University of Manchester. During my Master’s research, I had the opportunity to be a member of Prof. Nicola Marzari’s laboratory. There, I started the extraction of layered materials from inorganic crystalline compounds databases and calculated the binding energy of the layers, as well as the elastic constants of the parent crystals, with density functional theory. I was awarded the “Best Academic Master Thesis 2016” prize in Materials Science & Engineering at EPFL. After graduating in October 2016, I completed the last months of my civil service in the Functional Polymers laboratory at EMPA.

Since March 2017, I have been working for the IBM Research – Zurich Laboratory in the Cognitive Computing& Industry Solutions department, where I focus on data-driven discovery and synthesis of novel molecules and materials. In April 2018, I started a PhD in Physics supervised by Dr Alpha Lee from the University of Cambridge. 

Our most recent work is the Molecular Transformer for Chemical Reaction Prediction and Uncertainty Estimation presented at the “Machine Learning for Molecules and Materials” workshop (NeurIPS 2018). A trained Molecular Transformer model can be used for free through our chemical reaction prediction platform: IBM RXN for Chemistry. Since the platform was launched at the ACS meeting in Boston (August 2018), it has been used to predict more than 38k reactions.