16 Photos and videos
Pinned Tweet
21 Oct 2022
New review: Many geometric #deeplearning methods use the 3D structure of macromolecules to predict properties that are relevant for #drugdesign.
Preprint: arxiv.org/abs/2210.11250
Work with @atzkenneth & Gisbert Schneider.
#compchem #machinelearning #drugdiscovery (1/4)
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Clemens Isert retweeted
3 Dec 2025
đą The VantAI team is thrilled to be at NeurIPS 2025! đ„
If youâre interested in meeting with a member of our team for a coffee chat, drop your details at this link and weâll follow up to schedule
forms.gle/5SD1GK4bS24cKKrj7
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21 Mar 2025
Really cool to see Neo-1 released. Latent diffusion to combine structure prediction and molecular generation across modalities.
#ai #drugdiscovery #genai
21 Mar 2025
Announcing Neo-1: the worldâs most advanced atomistic foundation model, unifying structure prediction and all-atom de novo generation for the first time - to decode and design the structure of life đ§”(1/10)
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19 Jul 2024
With the scarcity of high-quality, leakage-free benchmarking datasets in the chem-bio space, it's really exciting to see this released today!
đ„ Introducing PINDER & PLINDER
With existing evals saturating without clear advances in real life downstream tasks, current progress in AI x Bio is primarily rate-limited by better datasets & evals.
In two back-to-back preprints, we address this via fantastic academic-industry collaborations by @vant_ai @NVIDIA & the group at @TorstenSchwede that co-organizes CASP, @MIT:
Read the release blog posts at:
plinder.sh/blog/plinder & pinder.sh/blog/pinder - đ§”(1/6)
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13 Feb 2024
RT @vant_ai: We are thrilled to announce a new milestone collaboration with Bristol Myers Squibb (@bmsnews), utilizing our geometric deep lâŠ
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Clemens Isert retweeted
9 Jan 2024
Building on success in ongoing projects, we are thrilled to announce the increased scope and range of our partnership with $BPMC bridging the gap between scientific advances in #inducedproximity/targeted protein degradation #TPD and #generativeAI
businesswire.com/news/home/2âŠ
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22 Sep 2023
Fantastic work led by @atzkenneth which I really enjoyed being a part of! Especially seeing low micromolar activities confirmed experimentally for molecules generated by deep learning models was a highlight! #compchem #pharma
22 Sep 2023
Happy to share our new preprint. We introduce the concept of interactome-based deep learning for ligand- and structure-based de novo molecular design. đ§Źđšđ»âđ»
doi.org/10.26434/chemrxiv-20âŠ
@clemensisert @ETH_en @ETH @ETH_DCHAB #MachineLearning #compchem #GenAI #chemtwitter
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3 Jul 2023
Excited to share the next manuscript from my PhD - âExploring protein-ligand binding affinity prediction with electron density-based geometric deep learningâ.
With @atzkenneth, @rinikerlab & Gisbert Schneider @ETH @ETH_en
#compchem #machinelearning #quantummechanics
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3 Jul 2023
These bond-critical points describe non-covalent interactions. We feed them into a 3D-aware graph neural network and use this representation to predict binding affinities.
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3 Jul 2023
Check our preprint for more details!
Preprint: doi.org/10.26434/chemrxiv-20⊠đ
Code: github.com/cisert/bcpaff đ
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Clemens Isert retweeted
17 May 2023
Happy to share our latest preprint. We show how graph transformer neural networks can be applied to in silico reaction screening.Â
Preprint: lnkd.in/eVzBRTwm
@SEC_ETH @Roche @LMU_Muenchen @DavidBKonrad @ETH_en #compchem #deeplearning #drugdiscovery
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25 Feb 2023
Great to see our review âStructure-based drug design with geometric deep learningâ published in @COSB_CRSB. Paper: sciencedirect.com/science/ar⊠(w/ @atzkenneth & Gisbert Schneider) #compchem #deeplearning
21 Oct 2022
New review: Many geometric #deeplearning methods use the 3D structure of macromolecules to predict properties that are relevant for #drugdesign.
Preprint: arxiv.org/abs/2210.11250
Work with @atzkenneth & Gisbert Schneider.
#compchem #machinelearning #drugdiscovery (1/4)
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5 Jan 2023
Happy to share the work from my internship at Novartis is now published, investigating different ML methods for lipophilicity prediction: pubs.acs.org/doi/10.1021/acsâŠ
Work with @jckromann, Nik Stiefl, Gisbert Schneider, and Richard Lewis.
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Clemens Isert retweeted
12 Dec 2022
We now have open internship positions for mid-2023. If you're interested, please apply using the link below. Shoot me a DM if you have any questions! careers.microsoft.com/us/en/âŠ
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9 Nov 2022
Here's a short blog post on QMugs & DelFTa (work w/ @atzkenneth & @josejimlun), particularly from a usability perspective. Thanks to @TOSSOUPrudencio and @hsu_jonny from @valence_ai for the invitation!
m2d2.io/blog/posts/quantum-mâŠ
#compchem #deeplearning
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21 Oct 2022
New review: Many geometric #deeplearning methods use the 3D structure of macromolecules to predict properties that are relevant for #drugdesign.
Preprint: arxiv.org/abs/2210.11250
Work with @atzkenneth & Gisbert Schneider.
#compchem #machinelearning #drugdiscovery (1/4)
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21 Oct 2022
âŠand of commonly used macromolecular structure representations. (3/4)
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21 Oct 2022
A graphical overview classifies key developments in the field by the approached task and the chosen macromolecular representation. (4/4)
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