Hello! 👋 I am a scientist-founder building molecule.one as co-founder and CTO. My overall goal is to automate physical scientific discovery, on the road to Omega.

Now, my focus is on molecule.one's mission to make an AI-driven chemical discovery that reaches the level of a Nature or Science paper. We have recently shown the first near-autonomous discovery in organic chemistry with OpenAI.

At molecule.one, I co-founded Maria in 2020, a first-of-its-kind microliter high-throughput chemistry platform. We named it after Maria Skłodowska-Curie to reflect our ambition to both automate chemistry and discover new reactivity. We built the largest microliter reaction dataset and used it to train models that, for the first time, surpassed human-level accuracy. It now supports multiple projects such as our strategic partnership with W.R. Grace, one of the largest CDMOs.

I am a deep learning scientist at heart. I have co-authored widely cited research on the foundations of neural networks, working in the field since its early days. I serve the research community as an Action Editor at TMLR and Area Chair for leading conferences, most recently NeurIPS 2026.

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

The main question I pose is: how do we develop AI that can contemplate breakthrough ideas that challenge established knowledge? The current paradigm is too heavily biased by the priors derived from public data.

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 highly cited work showing how optimization dynamics can drive neural networks into high-curvature regimes. The work helped explain the mysterious role of learning rate in generalization and training stability. These findings were published at ICLR 2020 spotlight paper and discussed in Understanding Deep Learning (MIT Press).

Writing

News

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

Kami Think Tank: From Models to Medicine (July 2026)

Industrial AI Podcast (February 2026)

Biznes Myśli (BM89): How to Get Lazy Neural Networks to Produce Drugs (August 2020)

Data Science at Home: What if I train a neural network with random data? (November 2019)

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.

Logo image

Scaling High-Throughput Experimentation Unlocks Robust Reaction-Outcome Prediction

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

NeurIPS 2025 Workshop AI4Science
paper

Logo image

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

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

NeurIPS 2025 Workshop AI4Science
paper

Logo image

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

Logo image

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

Logo image

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

Logo image

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

Logo image

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

Logo image

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