Hello! 👋 I am a scientist-founder building AI systems for chemistry and scientific discovery. I am a co-founder, CTO, and chief scientist at molecule.one. My background is in deep learning, and I have co-authored widely cited research on the foundations of neural networks. I also serve the research community as an action editor at TMLR and as an area chair for leading conferences, most recently ICLR 2026.

At molecule.one, I led the development of MARIA, a first-of-its-kind microliter high-throughput chemistry platform. We named it after Maria Skłodowska-Curie to reflect our ambition: to automate chemistry and expand the pace and scope of scientific discovery. We built the largest microliter reaction dataset and used it to train models that, for the first time, surpassed human-level accuracy, supporting multiple commercial projects today.

I am interested in learning and optimization across natural and artificial systems, from deep neural networks to the scientific process and the economy. Today, I apply this perspective to autonomous discovery in chemistry at Molecule.one.

I completed a postdoc at New York University with Kyunghyun Cho and Krzysztof Geras, and before that a PhD at Jagiellonian University focused on the foundations of deep neural networks. Along the way, I collaborated with researchers at Mila (Yoshua Bengio), the University of Edinburgh, and Google Research.

During my PhD, I studied the foundations of gradient-based training and co-authored work showing how optimization dynamics can drive neural networks into high-curvature regimes, helping explain the role of learning rate in generalization and training stability, including an ICLR 2020 spotlight paper and subsequent discussion in Understanding Deep Learning (MIT Press).

Writing

News

  • (12.2025) Molecule.one signed a multi-year strategic partnership with W.R. Grace.
  • (10.2025) I received a habilitation degree for advances in understanding gradient-based optimization of deep networks: announcement (PL).
  • (2.2024) I taught the Automated Scientific Discovery using Deep Learning course at Jagiellonian University.
  • (10.2023) Molecule.one received a 12M PLN grant to expand its active learning loop based on a high-throughput automated laboratory.
  • (08.2023) Molecule.one became a strategic partner of CAS, a division of the American Chemical Society, for synthesis planning and released its first joint product.
Older news

Recent Talks

μSpaceM1: a new type of molecular space based on HTE chemical data

SLAS 2026, Boston, USA. ·2026. Podium presentation.
watch / listen

Unlocking Chemistry Automation requires Superhuman Models, Not Just Robots

SLAS 2025 Europe, Hamburg, Germany. ·2025. Invited talk.

SpaceM1: Using HTE to Discover Novel Chemistry

AMLD Days 2025, Lausanne, Switzerland. ·2025. Keynote, AI & Molecular World track.

How the quiet high-throughput revolution in synthetic chemistry will change drug discovery forever

MLSS 2025 School on Drug Discovery, Krakow, Poland. ·2025. Invited talk.
watch / listen

Deep Learning in the Light of the Simplicity Bias

Machine Learning Summer School 2023, Poland. ·2023. Invited talk.
watch / listen

Podcasts

Interview for Industrial AI Podcast

Industrial AI Podcast. ·Podcast.
watch / listen

How to Get Lazy Neural Networks to Produce Drugs

Biznes Myśli (BM89) [PL]. ·2020. Podcast.
watch / listen

What if I train a neural network with random data?

Data Science at Home (Ep. 87). ·2019. Podcast.
watch / listen

Current students

  • [PhD] Mateusz Pyla, co-advised with Igor Podolak
  • [PhD] Bartosz Krzepkowski, co-advised with Tomasz Gabin
Previous students

Selected Publications

For a full list, please see my Google Scholar profile.

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Scaling High-Throughput Experimentation Unlocks Robust Reaction-Outcome Prediction

M. Sadowski, L. Sztukiewicz, M. Wyrzykowska, [...], S. Jastrzebski

NeurIPS 2025 Workshop AI4Science
paper

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Trustworthy Retrosynthesis: Eliminating Hallucinations with a Diverse Ensemble of Reaction Scorers

M. Sadowski, [...], S. Jastrzebski

NeurIPS 2025 Workshop AI4Science
paper

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Parameter-Efficient Transfer Learning for NLP

S. Houlsby, A. Giurgiu, S. Jastrzebski, B. Morrone, Q. de Laroussilhe, A. Gesmundo, M. Attariyan, S. Gelly

International Conference on Machine Learning 2019
paper

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Differences between human and machine perception in medical diagnosis

T. Makino, S. Jastrzebski, Witold Oleszkiewicz, [...], Kyunghyun Cho, Krzysztof J Geras

Nature Scientific Reports 2022
paper

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Catastrophic Fisher Explosion: Early Phase Fisher Matrix Impacts Generalization

S. Jastrzebski, D. Arpit, O. Astrand, G. Kerg, H. Wang, C. Xiong, R. Socher, K. Cho*, K. Geras*

International Conference on Machine Learning 2021
paper talk

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The Break-Even Point on the Optimization Trajectories of Deep Neural Networks

S. Jastrzębski, M. Szymczak, S. Fort, D. Arpit, J. Tabor, K. Cho*, K. Geras*

International Conference On Learning Algorithms 2020 (Spotlight)
paper talk

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Three Factors Influencing Minima in SGD

S. Jastrzębski*, Z. Kenton*, D. Arpit, N. Ballas, A. Fischer, Y. Bengio, A. Storkey

International Conference on Artificial Neural Networks 2018 (oral), International Conference on Learning Representations 2018 (workshop)
paper

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A Closer Look at Memorization in Deep Networks

D. Arpit*, S. Jastrzębski*, N. Ballas*, D. Krueger*, T. Maharaj, E. Bengio, A. Fischer, A. Courville, S. Lacoste-Julien, Y. Bengio

International Conference on Machine Learning 2017
paper poster slides