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

Services

Organizing Committee

AISTATS 2026

Sponsorship Chair

Organizing Committee

AABI 2024, 2025, 2026

Program Chair, Website Chair

Area Chair

AISTATS 2025, 2026; ICML 2025

Reviewer

ICML, NeurIPS, ICLR, AISTATS, UAI since 2020