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Reposted by Nils Weskamp

AITHYRA Research Institute of the Austrian Academy of Sciences @aithyra.bsky.social · Jul 24

We are excited to share with you the updated program of the Aithyra Symposium "AI for Life Science", 8-10 September 2025 in Vienna, now also featuring Nobel Laureate Frances H. Arnold as keynote speaker.

Registration is open under the following link
cemm.at/aithyra-symp...

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Reposted by Nils Weskamp

AITHYRA Research Institute of the Austrian Academy of Sciences @aithyra.bsky.social · Jul 25

Apply for the AITHYRA-CeMM International PhD Program!

15-20 fully funded PhD fellowships available in Vienna, AT
in AI/ML and Life Sciences

Deadline for applications:
10 September 2025 apply.cemm.at

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Nils Weskamp @nilsweskamp.bsky.social · May 15

Thank you very much for the great organisation! Meetings like this are very valuable - I had many interesting interactions and learned a a few things.

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Nils Weskamp @nilsweskamp.bsky.social · May 5

Are you a PhD student in Chemistry & want to

👉Gain insights into drug discovery & development
👉Discuss your research with experts
👉Get a behind-the-scenes look at our research facilities

Travel & accommodation will be covered. Apply at
jobs.boehringer-ingelheim.com/job/Biberach...

#ChemSky

PhD Course in Medicinal and Process Chemistry

jobs.boehringer-ingelheim.com

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Reposted by Nils Weskamp

Michael Bronstein @mmbronstein.bsky.social · May 3

Join us in Vienna on Sep 8-10 with an incredible speaker lineup!

AITHYRA Research Institute of the Austrian Academy of Sciences @aithyra.bsky.social · May 2

Please save-the-date for the #AITHYRA Symposium “AI for Life Science”, which will take place in Vienna at the House of Industry from 8-10 September 2025. Great speakers, interesting framework programme and beautiful location. Registration will open mid May. More info: www.oeaw.ac.at/aithyra/news...

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Reposted by Nils Weskamp

Michael Bronstein @mmbronstein.bsky.social · Apr 14

Next week we will be at ICLR in Singapore, presenting 8 papers in the main conference as well as in multiple workshops. For anyone interested, I will be glad to talk about PI positions at Aithyra (spoiler: we offer some of the best conditions in Europe)

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Nils Weskamp @nilsweskamp.bsky.social · Apr 11

If you are not posting an AI-generated action figure picture of yourself these days, you are clearly not doing it right.

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Nils Weskamp @nilsweskamp.bsky.social · Apr 8

Are you a passionate drug hunter and an inspirational leader with a background in computational chemistry? So you want to make a difference in cancer research?

Then this could be for you: jobs.boehringer-ingelheim.com/job/Vienna-S...

#ChemJobs #EuChemJobs #ChemSky #CompChem

Scientific Director Computational Chemistry (m/f/d)

jobs.boehringer-ingelheim.com

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Nils Weskamp @nilsweskamp.bsky.social · Apr 4

Dunning-Kruger effect?

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Nils Weskamp @nilsweskamp.bsky.social · Mar 31

How would you leverage AI/ML techniques to create and integrate 3D-generative models with potency predictions in drug design?

We have an open PostDoc position in this field and would love to see you application!

#ChemSky #ChemJobs #PostDoc

www.opnme.com/opn2talents/...

www.opnme.com

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Nils Weskamp @nilsweskamp.bsky.social · Mar 27

Integrating AI/ML-based approaches with mechanistic modelling has lot of potential for molecule design in drug discovery. Happy to see this published!

doi.org/10.1111/cts....

#ChemSky #MedSky

Predicting Pharmacokinetics in Rats Using Machine Learning: A Comparative Study Between Empirical, Compartmental, and PBPK‐Based Approaches

A successful drug needs to combine several properties including high potency and good pharmacokinetic (PK) properties to sustain efficacious plasma concentration over time. To estimate required doses...

doi.org

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Nils Weskamp @nilsweskamp.bsky.social · Mar 26

We are searching for PostDocs! If you are interested in Bayesian optimization, generative AI & lab automation, please take a look!

jobs.boehringer-ingelheim.com/job/Ingelhei...
jobs.boehringer-ingelheim.com/job/Ingelhei...
jobs.boehringer-ingelheim.com/job/Ingelhei...

#chemjobs #postdoc #chemsky

Post Doc - Machine Learning

jobs.boehringer-ingelheim.com

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Nils Weskamp @nilsweskamp.bsky.social · Mar 18

This is a great opportunity to help shape a new academic research institute and to contribute to an emerging field that needs all the brain power it can get!

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Nils Weskamp @nilsweskamp.bsky.social · Mar 14

Come work with my amazing colleague Xavier Barril and help us design great molecules!

#chemsky #chemjobs #compchem #euchemjobs

jobs.boehringer-ingelheim.com/job/Biberach...

Senior / Principal Scientist Computational Chemistry

jobs.boehringer-ingelheim.com

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Nils Weskamp @nilsweskamp.bsky.social · Mar 13

We are searching for an experienced leader in Medicinal Chemisty! Are you ready to take over the responsibility for a group of scientists, their labs and a portfolio of projects in Immunology and Respiratory?

jobs.boehringer-ingelheim.com/job/Biberach...

#chemjobs #chemsky #euchemjobs

Associate Director - Global Medicinal Chemistry

jobs.boehringer-ingelheim.com

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Nils Weskamp @nilsweskamp.bsky.social · Mar 9

Better than spending 28bn on an IT system that does the same thing and is ten years late. 😂

Nils Weskamp @nilsweskamp.bsky.social · Mar 3

We are searching for an experienced Medicinal Chemist in Biberach, Germany. The position is located in a small, agile team focusing on Animal Health (as part of a larger MedChem department).

You might have to listen to my synthesis ideas. 😀

#ChemSky

jobs.boehringer-ingelheim.com/job/Biberach...

Principal Scientist - Medicinal Chemistry Animal Health

jobs.boehringer-ingelheim.com

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Reposted by Nils Weskamp

Polaris @polarishub.io · Feb 20

Today, we’re excited to welcome Nicola Richmond (@recursionpharma.bsky.social), Michael Reutlinger (Roche), and Nils Weskamp (@boehringerglobal.bsky.social) to the Small Molecule Steering Committee at Polaris!

Learn more about what the steering committee is up to: polarishub.io/guidelines

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Reposted by Nils Weskamp

Holger Klein @hol9000.bsky.social · Feb 18

Looking for a #datascience / #drugdiscovery #postdoc on the interface between academia and industry? Check this out: ventures.yale.edu/news/applica...

Applications Open for Expanded Yale-Boehringer Ingelheim Biomedical Data Science Fellowship Program | Yale Ventures

ventures.yale.edu

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Reposted by Nils Weskamp

Holger Klein @hol9000.bsky.social · Feb 14

A few job openings in the CompBio and Digital Sciences Department at Boehringer:
* Omics Engineering (Biberach/South of Germany) - jobs.boehringer-ingelheim.com/job/Biberach...
* Senior Data Scientist (Biberach/South of Germany) - jobs.boehringer-ingelheim.com/job/Biberach...

Senior / Principal Scientist - Omics Engineering

jobs.boehringer-ingelheim.com

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Reposted by Nils Weskamp

Phil Biggin @philbiggin.bsky.social · Feb 8

Very nice to see the work of Matt Warren and Isak Valsson just out with Charlotte Deane, Aniket Magarkar and @garrettmm.bsky.social where we show how augementation can dramatically improve ML affinity predictions to close to FEP accuracy.

rdcu.be/d88Wm

Narrowing the gap between machine learning scoring functions and free energy perturbation using augmented data

Communications Chemistry - Machine learning offers great promise for fast and accurate binding affinity predictions, however, current models lack robust evaluation and fail on tasks encountered in...

rdcu.be

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Nils Weskamp @nilsweskamp.bsky.social · Feb 5

"Drug discovery & development continues to be challenging, and despite a desire to find short cuts, guides, mnemonics, and simple predictive parameters as surrogates for clinical success, we must continue to critically assess how useful these methods are."

www.nature.com/articles/s41...

#ChemSky

Return to Flatland - Nature Reviews Chemistry

Fifteen years ago, an analysis of drug molecules moving through the stages of clinical development suggested that increased three-dimensional character was a marker of greater success. Now, we perform...

www.nature.com

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Nils Weskamp @nilsweskamp.bsky.social · Jan 21

In my experience, pentavalent carbons serve this purpose pretty well.

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Nils Weskamp @nilsweskamp.bsky.social · Jan 17

There are several compounds in the clinic which may or may not meet your definition of "AI-discovered" and may or may not impress you: www.nature.com/articles/d41....

AI in small-molecule drug discovery: a coming wave?

Discover the world’s best science and medicine | Nature.com

www.nature.com

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Reposted by Nils Weskamp

Francesca Grisoni @fragrisoni.bsky.social · Jan 14

If you use generative #DeepLearning for molecule design, check out our latest work, where we perform a large scale analysis (~1 B designs!) and find ‘traps’, ‘treasures’ and ‘ways out’ in the jungle of generative drug discovery.
🌴 🐒

Paper: arxiv.org/abs/2501.05457
Code: github.com/molML/jungle...

The Jungle of Generative Drug Discovery: Traps, Treasures, and Ways Out

"How to evaluate de novo designs proposed by a generative model?" Despite the transformative potential of generative deep learning in drug discovery, this seemingly simple question has no clear answer...

arxiv.org

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