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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)
Clemens Isert retweeted
📢 The VantAI team is thrilled to be at NeurIPS 2025! 💥
If you’re interested in meeting with a member of our team for a coffee chat, drop your details at this link and we’ll follow up to schedule
forms.gle/5SD1GK4bS24cKKrj7
Really cool to see Neo-1 released. Latent diffusion to combine structure prediction and molecular generation across modalities.
#ai #drugdiscovery #genai
With the scarcity of high-quality, leakage-free benchmarking datasets in the chem-bio space, it's really exciting to see this released today!
💥 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 - 🧵(1/6)
Clemens Isert retweeted
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/2…
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
Happy to share our new preprint. We introduce the concept of interactome-based deep learning for ligand- and structure-based de novo molecular design. 🧬👨🏻💻
doi.org/10.26434/chemrxiv-20…
@clemensisert @ETH_en @ETH @ETH_DCHAB #MachineLearning #compchem #GenAI #chemtwitter
Excited to share the next manuscript from my PhD - “Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning”.
With @atzkenneth, @rinikerlab & Gisbert Schneider @ETH @ETH_en
#compchem #machinelearning #quantummechanics
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.
Check our preprint for more details!
Preprint: doi.org/10.26434/chemrxiv-20… 📜
Code: github.com/cisert/bcpaff 🐍
Clemens Isert retweeted
Happy to share our latest preprint. We show how graph transformer neural networks can be applied to in silico reaction screening.
Preprint: lnkd.in/eVzBRTwm
@SEC_ETH @Roche @LMU_Muenchen @DavidBKonrad @ETH_en #compchem #deeplearning #drugdiscovery
Great to see our review “Structure-based drug design with geometric deep learning” published in @COSB_CRSB. Paper: sciencedirect.com/science/ar… (w/ @atzkenneth & Gisbert Schneider) #compchem #deeplearning
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)
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/acs…
Work with @jckromann, Nik Stiefl, Gisbert Schneider, and Richard Lewis.
Clemens Isert retweeted
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/…
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-m…
#compchem #deeplearning
