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Philippe Schwaller (he/him) Profile picture
Philippe Schwaller (he/him)
@pschwllr
Tenure-Track Assistant Professor of Digital Chemistry at @EPFL with @SchwallerGroup | @NCCR_Catalysis | prev @IBMResearch @forRXN | ML/AI-accelerated Chemistry
Jul 4, 2022 • 9 tweets • 8 min read
I had planned to add all my #LINO22 highlights chronologically to my thread but there are just too many. So, I will just cherry-pick a few here.

Starting with the inspirational talk by @ben_list on the importance of catalysis for a more sustainable future. Related to that the "Catalysis and Green Chemistry" panel discussion with Richard Schrock, Dave MacMillan (@dmac68), Liang Feng (@LiangFeng_chem), Jiangnan Li, Carla Casadevall (@CasadevallCarla) - well done!
Mar 4, 2022 • 14 tweets • 6 min read
It was a great pleasure to present at M2D2. Tons of interesting questions and some remained unanswered. I will address them in this thread 🧵 @one_know_wonho: For yield prediction, how are the data labels distributed? Does the dataset also include reactant sets where no reaction happens between them (thus zero yield)?
Jul 1, 2021 • 8 tweets • 5 min read
1/ What makes this @ChemicalScience front cover so special is how it was made.

It is probably the first-ever journal cover designed using a VQGAN + CLIP and the unreal engine trick!
#VQGAN #CLIP #GenerativeArt

More information in the thread ⬇️ Image 2/ The AI model (VQGAN + CLIP) generated most of the image using “enzymatic chemical reactions. green chemistry. advanced unreal engine” as input.
It’s interesting that you can recognise the lab with the blackboards, the floor and the “reactions”.
Sep 28, 2020 • 14 tweets • 7 min read
Taking chemical reaction prediction models one step further in a great collaboration with Giorgio (@Giorgio_P_), a brilliant organic chemist!

A thread ⬇️1/N A major limitation of current deep learning reaction prediction models is stereochemistry. It is not taken into account by graph-neural networks and a weakness of text-based prediction models, like the Molecular Transformer (doi.org/10.1021/acscen…).
How can we improve? 2/N
Mar 5, 2020 • 9 tweets • 6 min read
Awesome! All the video recordings of #AMLD2020 are now available on youtube. Check out the ones from the fantastic speakers we had in the #AIMolecularWorld track⬇️

@appliedmldays @befcorreia @pgainza @FreyrSverrisson Image ML-based Design of Proteins and Small Molecules - Jennifer Listgarten (@jlistgarten)
Dec 28, 2019 • 9 tweets • 6 min read
Looking for a weekend/holiday read?
Happy to share this major update of our #NeurIPS2019 #ML4PS workshop paper on chemical reaction classificaction (but not only.. 🧪⚗️🌍). @IBMResearch @unibern #compchem #RealTimeChem

Summary thread ⬇️: We compared different RXN classification methods. 📍Using a BERT model borrowed from NLP, we matched the ground truth (Pistachio, @nmsoftware) with an accuracy of 98.2%. Image