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Mikkel Jordahn

@mjordahn

Probabilistic Machine Learning for Molecular Discovery

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14.12.2024
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Latest posts by Mikkel Jordahn @mjordahn

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πŸ“£ Please share: We invite submissions to the 29th International Conference on Artificial Intelligence and Statistics (#AISTATS 2026) and welcome paper submissions at the intersection of AI, machine learning, statistics, and related areas. [1/3]

12.08.2025 11:46 πŸ‘ 36 πŸ” 21 πŸ’¬ 2 πŸ“Œ 2
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PhD scholarship in Machine Learning for Molecules - DTU Chemistry Advance large scale data generation for chemical and biological AI in a 3 year PhD. Work on the frontier of active learning, and develop novel probabilistic machine learning techniques for experiment ...

I'm looking for my first PhD student! We will push the frontiers of probabilistic machine learning for the molecular sciences, and study how to design new algorithms that exploit the unique properties of molecular systems to learn about the world.

efzu.fa.em2.oraclecloud.com/hcmUI/Candid...

24.07.2025 20:25 πŸ‘ 15 πŸ” 7 πŸ’¬ 0 πŸ“Œ 1
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EurIPS is coming! πŸ“£ Mark your calendar for Dec. 2-7, 2025 in Copenhagen πŸ“…

EurIPS is a community-organized conference where you can present accepted NeurIPS 2025 papers, endorsed by @neuripsconf.bsky.social and @nordicair.bsky.social and is co-developed by @ellis.eu

eurips.cc

16.07.2025 22:00 πŸ‘ 143 πŸ” 70 πŸ’¬ 2 πŸ“Œ 19

πŸ“£ Excited to present our ICLR spotlight paper at #ICLR2025!

"Bayesian Optimization via Continual Variational Last Layer Training"

πŸ“ Poster #368 (Hall 3 + Hall 2B)
⏰ Friday during Poster Session 3

If you're in Singapore and interested in BO or Bayesian methods, definitely stop by!

More infosπŸ‘‡

22.04.2025 22:48 πŸ‘ 1 πŸ” 1 πŸ’¬ 1 πŸ“Œ 0

If you would like to read the paper, download the models or catch us at AISTATS, here are the details:
πŸ“‘: arxiv.org/abs/2503.13296.
πŸ“: Poster Session 1 - Poster 109.
Code+Models: github.com/jonasvj/OnLo... (7/7)

22.04.2025 11:48 πŸ‘ 0 πŸ” 0 πŸ’¬ 0 πŸ“Œ 0

Finally, we open-source all of our trained BNNs for further analysis - we do this due to the computational efforts required to train these models, and to allow further analysis of empirical results that we find highly unintuitive and surprising. (6/7)

22.04.2025 11:48 πŸ‘ 0 πŸ” 0 πŸ’¬ 1 πŸ“Œ 0

We also conduct a number of sensitivity and ablation studies to explain the different predictive performance between BNN and DE-BNNs. (5/7)

22.04.2025 11:48 πŸ‘ 0 πŸ” 0 πŸ’¬ 1 πŸ“Œ 0

We show that increased out-of-distribution performance in DE-BNNs often comes at an in-distribution performance cost and that DEs generally outperform DE-BNNs on in-distribution metrics for large ensemble sizes. (4/7)

22.04.2025 11:48 πŸ‘ 0 πŸ” 0 πŸ’¬ 1 πŸ“Œ 0

Surprisingly, we find that across a number of dataset, architectures, approximate inference methods and tasks, that this is not the case when the ensembles grow large enough (but not in the asymptotic regime). A few key points from the paper: (3/7)

22.04.2025 11:48 πŸ‘ 0 πŸ” 0 πŸ’¬ 1 πŸ“Œ 0

In this work we investigated the commonly held belief that trivially equipping Deep Ensembles (DEs) with local posterior structure (obtaining what we call DE-BNNs) should improve predictive uncertainty and model calibration. (2/7)

22.04.2025 11:48 πŸ‘ 0 πŸ” 0 πŸ’¬ 1 πŸ“Œ 0

I will soon be travelling to Thailand to present our recently accepted paper "On Local Posterior Structure in Deep Ensembles" at AISTATS! The paper was written with my joint first co-author Jonas Vestergaard Jensen, Mikkel Schmidt and Michael Riis Andersen. (1/7)

22.04.2025 11:48 πŸ‘ 5 πŸ” 1 πŸ’¬ 1 πŸ“Œ 1
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NeurIPS participation in Europe We seek to understand if there is interest in being able to attend NeurIPS in Europe, i.e. without travelling to San Diego, US. In the following, assume that it is possible to present accepted papers ...

Would you present your next NeurIPS paper in Europe instead of traveling to San Diego (US) if this was an option? SΓΈren Hauberg (DTU) and I would love to hear the answer through this poll: (1/6)

30.03.2025 18:04 πŸ‘ 280 πŸ” 160 πŸ’¬ 6 πŸ“Œ 12

Our paper got accepted to ICLR 2025! πŸŽ‰ Looking forward to meeting everyone in Singapur!

25.01.2025 08:34 πŸ‘ 1 πŸ” 1 πŸ’¬ 0 πŸ“Œ 0
BO with Variational Last Layers as Surrogate

BO with Variational Last Layers as Surrogate

πŸ“š New Paper with collaborators from DTU, Vector, & Google DeepMind

A neural net-based approach to BO that performs well in both classic, small-scale problems, and can efficiently scale far beyond GP surrogate models.

Visit our poster @ NeurIPS Bayesian decision-making workshop today!

More infoπŸ‘‡

14.12.2024 20:59 πŸ‘ 6 πŸ” 3 πŸ’¬ 1 πŸ“Œ 2