Hannes Vandecasteele

Postdoctoral Research Fellow

Johns Hopkins University

Biography

Hello! I am a postdoctoral research fellow at the Department of Applied Mathematics and Statistics at Johns Hopkins University (JHU). I also hold a second appointment at the Department of Chemical and Biomolecular Engineering at JHU. My advisor is Ioannis Kevrekidis. My current research focuses on developing machine learning algorithms for scientific computing, specifically for computational chemistry. My goal is to integrate machine learning and advanced mathematical techniques to address the challenge of computational drug discovery.

Previously, I worked on micro-macro Markov chain Monte Carlo methods for multiscale molecular dynamics, micro-macro acceleration for stochastic differential equations with a time-scale separation, and reaction-path continuation methods for chemical systems. Now, I am leveraging my expertise in machine learning for scientific computing to push the boundaries of what computational tools can achieve in the world.

I earned my PhD from KU Leuven in Belgium in 2023. My professional journey has also included working as a software engineer at Facebook, where I developed physics engines for virtual reality applications.

Experience

Postdoctoral Research Fellow

Department of Applied Mathematics, Johns Hopkins University

Jan 2024 – Present · Baltimore, Maryland
  • Machine learning models to accelerate numerical simulations in computational chemistry
  • Advancing reaction path methods for modeling chemical systems.
  • Sampling methods for molecular dynamics, including Markov chain Monte Carlo (MCMC)
  • High-performance scientific software for large-scale simulations.

PhD Researcher

Department of Computer Science, KU Leuven

Sep 2018 – Dec 2024 · Leuven, Belgium
  • Micro-macro Markov chain Monte Carlo (mM-MCMC) method for multiscale molecular dynamics
  • Reaction Path Continuation Methods for Large Molecules
  • Applied mM-MCMC on proteins and found new stable and physical conformations

Software Engineering Intern

Facebook

Jun – Sep 2017 · London, United Kingdom
  • Integrated an existing C++ physics engine into Facebook’s augmented reality (AR) engine.
  • Enabled the creation of more realistic visual effects, enhancing user experience.
  • Project impact extends to Messenger and Instagram once deployed

Engineering Intern

IPCOS

Aug – Sep 2016 · Leuven, Belgium
  • Prototyped and developed an algorithm for a mass balancing problem, reconciling estimates from a mathematical model with measured data
  • Addressed challenges with ill-conditioned data, ensuring stability and meaningful interpretation over many days
  • Implemented a solution using Regularized Recursive Least Squares with exponential memory

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