Peter Wirnsberger
Isomorphic Labs, London, UK
Work and Education
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Now
Staff Research Scientist | Isomorphic Labs
My current research focuses on improving our state-of-the-art AI models for drug discovery and comprises topics at the intersection of generative modelling, molecular simulation and free-energy estimation. I'm particularly excited about the interplay of AI as a powerful new tool to address decades old problems in the field of biomolecular simulation and the tricks we can borrow from statistical mechanics and traditional simulation to improve our models.
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2023
Senior Research Scientist | DeepMind
I've developed ML models to address important challenges in statistical mechanics and simulation, ranging from generative modelling for molecular simulation, learning large-scale simulators for CFD, developing ML-based free energy estimators and enhanced samplers to AI-based medium-range weatherforcasting (GraphCast). I've also worked on topics related to causal decision making and planning.
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2018
PhD in Theoretical Chemistry | University of Cambridge
My PhD, under the supervision of Daan Frenkel, comprised statistical modelling and advanced simulation techniques to study the behaviour of polar solvents far from thermal equilibrium. I contributed to the molecular dynamics package LAMMPS and won an award for my PhD thesis.
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2014
MSc in Computational Physics | University of Vienna
This course was a deep dive into selected topics ranging from statistical mechanics to chaos theory, with extensive practical training in Monte Carlo and molecular dynamics (MD) simulations. My Master's project was jointly supervised by Christoph Dellago and Daan Frenkel.
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2012
MPhil in Scientific Computing | University of Cambridge
This course focused on numerical solutions to differential equations and High Performance Computing (C++, OpenMP, MPI and CUDA). For my dissertation, supervised by Nikos Nikiforakis and Franck Monmont, I implemented the C++ CFD code Impec2D to investigate the dependence of common oil reservoir solvers on the orientation of the grid.
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2011
BSc in Physics | University of Vienna
The 3-year undergraduate programme was an excellent training in maths, physics, mathematical modelling and scientific computing. My Bachelor's thesis was concerned with modelling atmospheric flows in Cartesian and spherical geometry.
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2008
Social work | Red Cross
As an alternative to the compulsory military service, I worked for the Red Cross for a period of 9 months and became a paramedic.
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2007
Secondary school | software engineering
The 5-year long technical high school HTL Villach provided me with a solid background in software engineering, in particular C/C++ and Java, algorithms, data structures and data bases (SQL, PL/SQL).