Resume

Complete CV here.

Experience

Western University

Assistant Professor , Jul 2025 –

Tenure-track. Department of Computer Science.

Vector Institute

Faculty Affiliate , Jul 2025 –

Vector Institute

Distinguished Postdoctoral Fellow , Feb 2023 – Jun 2025

With Alán Aspuru-Guzik and Pascal Poupart.

University of Tuebingen

PhD, Computer Science , Jun 2019 – Jan 2023

With Philipp Hennig and Matthias Hein.

University of Bonn

MSc, Computer Science , Apr 2017 – Apr 2019

With Asja Fischer and Jens Lehmann.

GDP Venture

Software Engineer , Apr 2013 – Dec 2015

Universitas Atma Jaya Yogyakarta

BEng, Software Engineering , Aug 2009 – Jan 2013

Awards

Spotlight paper (top 4%)

NeurIPS 2025

Best PhD thesis

German Research Foundation's Theoretical Foundations of Deep Learning program, 2023

Spotlight paper (top 4%)

NeurIPS 2023

Spotlight paper (top 3%)

NeurIPS 2021

Long-talk paper (top 6%)

UAI 2021

Best reviewer (top 10%)

ICML 2021

Selected Works

  • FlashMD: Long-Stride, Universal Prediction of Molecular Dynamics
    Filippo Bigi, Sanggyu Chong, Agustinus Kristiadi, Michele Ceriotti
  • A Sober Look at LLMs for Material Discovery: Are They Actually Good for Bayesian Optimization Over Molecules?
    Agustinus Kristiadi, Felix Strieth-Kalthoff, Marta Skreta, Pascal Poupart, Alan Aspuru-Guzik, Geoff Pleiss
  • The Geometry of Neural Nets' Parameter Spaces Under Reparametrization
    Agustinus Kristiadi, Felix Dangel, Philipp Hennig
    NeurIPS 2023

    Spotlight

    Paper
  • An Infinite-Feature Extension for Bayesian ReLU Nets That Fixes Their Asymptotic Overconfidence
    Agustinus Kristiadi, Matthias Hein, Philipp Hennig
    NeurIPS 2021

    Spotlight

    Paper
  • Being Bayesian, Even Just a Bit, Fixes Overconfidence in ReLU Networks
    Agustinus Kristiadi, Matthias Hein, Philipp Hennig
    ICML 2020

    Paper