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I’m happy to share our recent preprint on using neural network potentials (NNPs) for coarse-grained molecular dynamics (CGMD) simulations of proteins. Here's a summary of our findings: 🧵1/8
arxiv.org/abs/2212.07492
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Maciej Majewski
49 posts
Maciej Majewski
@MacMaje
PhD in comp. chem. Currently @sanofi. Previously in @acellera, @gdefabritiis, @XavierBarril and @JemielityLab labs He/him
Barcelona Katılım Mart 2021
190 Takip Edilen97 Takipçiler
Maciej Majewski retweetledi
Our development of machine-learned transferable coarse-grained models in now on Nat Chem! doi.org/10.1038/s41557…
I am so proud of my group for this work! Particularly first authors Nick Charron, Klara Bonneau, @sayeg84, Andrea Guljas.
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Maciej Majewski retweetledi
@HeinzingerM and I are seeking talented postdocs to support for the Marie Skłodowska-Curie Fellowship! Join our international AI+biology team, collaborate on protein design, and access top labs in the US & EU. Interested? Apply by July 15! Details: machine.learning.bio/news/msca
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Maciej Majewski retweetledi
GPUs are *fast* at aligning protein sequences (and profiles!). 178x faster than JackHMMER!
In ColabFold, 23x faster end-to-end compared to AlphaFold2 reaching the same accuracy!
You get immediate speedups for all methods leveraging MSAs, from DCA, to PoET, and even AlphaFold3!
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Maciej Majewski retweetledi
ml4lms.bio will be next friday.
We haveso many quality submissions -- come meet the authors!
Likewise, we have a fantastic lineup, prizes, food,... Everything to set you up for the next exciting paper!
Also, sign up for the social ASAP: lu.ma/rojc95k1
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Maciej Majewski retweetledi
🏳️🏳️🏳️🏳️🏳️🏳️
OK, ok; my bad!
ml4lms.bio submission deadline extended to May 23rd.
Remember: it's **UP TO** 5 pages. Subit any below that and you're fine! Just make it sensible, topical & exciting.
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Maciej Majewski retweetledi
Great opportunity for fresh BSc graduates to do an internship at Sanofi in Barcelona!
Feel free to reach out if you have any questions.
Sanofi España@SanofiES
📣¡Llega el #SanofiGraduateProgram 2024-25 con 50 vacantes para roles digitales y empresariales! Cristina quiere dar un consejo a l@s recién graduad@s que queréis comenzar vuestra carrera profesional en una farmacéutica líder. 🔗bit.ly/4d7YCW3 #SanofiEsTalento
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Maciej Majewski retweetledi
We are thrilled to share our new publication pubs.acs.org/doi/full/10.10… 📚 Using only protein structures and short trajectories, we have trained coarse-grained NNPs capable of maintaining native structures and folding proteins. Thanks to @11carlesnavarro, @MacMaje and @gdefabritiis!
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Maciej Majewski retweetledi
Excited to share our latest review article on advancing the frontier of #DrugDiscovery through #MachineLearning! We delve into ML algorithms for predicting molecular properties of small molecules, a key step towards computable drug discovery. 🧪🖥️
🔗 doi.org/10.1016/j.aich…
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Maciej Majewski retweetledi
I am excited to present this work, result of a 4-year big collaborative project: arxiv.org/abs/2310.18278 #MachineLearning a transferable bottom-up protein force field, trained on force data from over all-atom MD simulations, using physical priors and graph neural networks.🧵⬇️
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Maciej Majewski retweetledi
👩💻 TorchMD: A Deep Learning Framework for Molecular Simulations #JCTC
#OpenAccess 🔓 go.acs.org/6iV #MolecularMechanics 📚🔬🖥️
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Happy to share that my latest paper was published in @NatureComms ! 🥳 #MolecularDynamics #MachineLearning #CoarseGraining #MD #ML #NNP #NatureComms #BiotechNatureComms
Nature Communications@NatureComms
MacMaje @gdefabritiis @FrankNoeBerlin @CecClementi @acellera construct coarse-grained molecular potentials using artificial neural networks, accelerating protein dynamics simulations while preserving their thermodynamics. #BiotechNatureComms nature.com/articles/s4146…
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Maciej Majewski retweetledi
@MacMaje @gdefabritiis @CecClementi @acellera present machine learning coarse-grained potentials of protein thermodynamics. @NatureComms #moleculardynamics #coarsegraining #BiotechNatureComms nature.com/articles/s4146…
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We're expanding our AI team specialising in Biologics. Contact me if you are looking for a job. #Sanofi #job #biologics #ML
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I have some news! After 2 amazing years at #Acellera, I'm starting a new chapter at #Sanofi as a Computational Scientist. Excited to chase the miracles of science to improve people's lives! 🚀 #PursueProgress #DiscoverExtraordinary
GIF
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Maciej Majewski retweetledi
"Top-down machine learning of coarse-grained protein force-fields"
General-purpose neural network potentials trained on 15,000 proteins are compared to protein-specific potentials
arxiv.org/abs/2306.11375
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Maciej Majewski retweetledi
1/🧵 Happy to share my first preprint!
"Top-down machine learning of coarse-grained protein force-fields"
We've trained a general and protein specific coarse-grained neural network potentials (NNPs) using only protein structures and short molecular dynamic trajectories.
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