PhD Student @IBMResearch; Previously MSci Chemistry @imperialcollege | Bringing #AI to Chemistry
Zurich, Suisse
Joined January 2023
- Tweets66
- Following158
- Followers182
- Likes137
Pinned Tweet
Check out this Video summarising my latest work in @ChemRxiv on predicting Molecular Structure from IR Spectra. @acvaucher @teodorolaino @IBMResearch
Paper: ibm.biz/ir_to_struc
Bonus points for those who know what the Molecule tastes like 😉
Marvin Alberts retweeted
At b12 Labs (YC S25) our mission is making the molecules AI designs. b12 Foundry is a significant step in that direction, and we’re excited to share that today!
Synthesis is a complex problem of carefully orchestrated planning and execution. We have worked intensely on planning (link to selenium), but the execution is what makes it all real.
We partnered with the HTEL at the University of Zurich to convert a state of the art automation facility into an advanced machine for producing molecules.
At the b12 Foundry, our agents and chemists collaborate day and night to produce valuable molecules, reactions and data with a flexibility and quality that few other places in the world can demonstrate.
Today, more than ever, it’s clear that the future of drug development starts with exquisitely designed molecules. We need to be able to make those complex molecules, and to make them efficiently, starting today.
If you have molecules that are hard to make, need experimental data generated, or are simply excited by robots + chemistry + AI, get in touch.
Read on in the comments 👇
#AI4Science #LabAutomation #Chemistry #DrugDiscovery #DeepTech #BioTech #AI
Interested in Automating Structure Elucidation using AI? Come check out my talk at #ACSFall2024 . Today at 11:35 in Bluebird Ballroom 2G
Marvin Alberts retweeted
Our preprint on “Merging Flow Synthesis and Enzymatic Maturation to Expand the Chemical Space of Lasso Peptides” is now available from @ChemRxiv 🧪🧫. Congratulations to first author Kevin Schiefelbein and everyone else involved 🥳
chemrxiv.org/engage/chemrxiv… @Hartrampf_Lab
Marvin Alberts retweeted
Thrilled to launch the NCCR Catalysis #Trailblazers series on exceptional individuals breaking barriers! 🤩 On #InternationalWomensDay, meet Alessandra @AlessToniato, a mum of 2 & PhD researcher 👩🏼💻 at @IBMResearch with @teodorolaino.
💬 Full interview: nccr-catalysis.ch/news/nccr-…
Thank you for the invitation @drecmb! I had a great time giving a talk on Automated Structure Elucidation in Lausanne @SchwallerGroup!
Interested in Uncertainty Quantification for Sequence Prediction?
Come check out our poster at @RealAAAI today. We add rigorous uncertainty quantification to Beam Search using Conformal Predictions!
@nickgermann @IBMResearch
Marvin Alberts retweeted
Introducing Clipboard-to-SMILES Converter: a macOS app for effortless conversion of screenshots into molecular structures (SMILES, SELFIES, etc.) right from your clipboard, complete with a convenient history feature!
Check out our paper and download it: doi.org/10.1002/ail2.91
Marvin Alberts retweeted
Our paper got accepted at #AAAI24! 🎉
We propose two new
sequence generation algorithms with "error bars", by adapting beam search to conformal predictions.
If you use LLMs for science, like predicting molecules or proteins that verify some conditions, check it out!
Here's our preprint on conformal sequence generation!
w/ @malberts99 @MariaRoCompBio
arxiv.org/abs/2309.03797
Two new algorithms for sequence prediction sets with guarantees:
- Conformal sub-beams: pruning standard beams
- Conformal dynamic beams: step-by-step conformal decoding.
Marvin Alberts retweeted
How to better start Christmas than by defending your PhD? 😊🎄🎓🎉
A super interesting discussion yesterday at @ETH_DCHAB with @teodorolaino @kjelljorner Markus Reiher and Gunnar Jeschke
Thanks to all the people that supported me in this journey !
Marvin Alberts retweeted
We're in 2nd half of #NeurIPS2023, but still much exciting research ahead!Thrilled to present some work from #AI4SD team @IBMResearch. Topics cover quantum computing, foundation models, optimal transport, digitization of lab workflows, language models in molecular design & more⬇️
Marvin Alberts retweeted
I’m excited to share my work at #NeurIPS2023! Join me at the #AI4Mat and #AI4Science poster session this Friday and Saturday to explore how our AI model seamlessly maps molecules to their H-NMR spectrum! @SchwallerGroup @IBMResearch
Marvin Alberts retweeted
I'll be presenting our work on autonomous agents for chemistry #ChemCrow at the #AI4Science workshop this saturday, do not miss it!
An amazing colab with @SamCox822 @andrewwhite01 @OSchilter @
xitter.cf/drecmb/status/16707808…
New version of ChemCrow out 🔥🔥 arxiv.org/abs/2304.05376
The LLM-powered chemistry assistant got major updates 💪 What's new?
Robots synthesizing stuff, human/crow collaboration, novel molecules, safety, new evaluations + open source release! 🤩
See more 👇 1/8
#compchem
Marvin Alberts retweeted
So excited for this!
Thank you @pschwllr for your words, this wouldnt have be possible without all your support and the awesome environment at the @SchwallerGroup!
And ofc kudos to all the students for the amazing work! Super glad to learn so much from you too ❤️
Super proud of Andrés (@drecmb), who received the Dean's Award 2022-23.
Andrés is not only an excellent researcher but also mentored numerous project students in @SchwallerGroup (@EPFL_CHEM_Tweet).
"demonstrating deep passion for teaching and mentoring students. ..." Congrats!
Marvin Alberts retweeted
This exciting paper shows AI design of materials, robotic synthesis. 10s of new compounds in 17 days.
But did they?
This paper has very serious problems in materials characterisation. In my view it should never have got near publication. Hold on tight let's take a look 😱
🚀 Exciting News! Our A-Lab has revolutionized inorganic materials discovery! Combining ab-initio calculations, historical data from literature, and robotic testing, we're rapidly uncovering new compounds. 🤖
nature.com/articles/s41586-0…
Readers added context they thought people might want to know
This work may present several non-trivial issues.
twitter.com/Robert_Palgrav…
Marvin Alberts retweeted
We have a new preprint on DFT and eigenvalue algorithms:
"Hermitian Pseudospectral Shattering, Cholesky, Hermitian Eigenvalues, and Density Functional Theory in Nearly Matrix Multiplication Time". Link to Arxiv:
arxiv.org/abs/2311.10459
Marvin Alberts retweeted
📣 We have 3️⃣ open PhD positions in chemical protein synthesis on our SNSF Sinergia project „MYConnect“ 🧫🧪
Please apply as soon as possible via jobs.uzh.ch/offene-stellen/3…
We look forward to exploring MYC phosphorylation with @ZerbeOliver and Linda Penn!
Thank you @snsf_ch 🙏
We are hiring 👋: @NinaHartrampf and @ZerbeOliver @UZH_Chemistry:
chem.uzh.ch/de/study/theses.…
for our new SNF Sinergia Projcet: MYConnect – deciphering phosphorylation-dependent
MYC interactions in cancer biology
Marvin Alberts retweeted
Applications of Transformers in chemistry have evolved a lot over the years, with great success in many tasks! 🚀🧪🚀
Our new review preprint is out 🥳, key points below
Awesome work with @SchwallerGroup @pschwllr @NCCR_Catalysis @EPFL_en
1/n
arxiv.org/abs/2310.06083
Excited our Preprint on Conformal Beam Search with @nickgermann and @MariaRoCompBio is out on @Arxiv. We add rigorous uncertainty quantifications to Beam Search using Conformal Predictions. Applicable to any model without changes in the architecture!!
🔗ibm.biz/conformal_beams
This is relevant for any problem where an autoregressive language model is tasked with generating an exact or approximately exact sequence. Our algorithm generates prediction sets with a guarantee (e.g. 99%) that the correct sequence is present in the set!
