Very excited to present our work at ccp5 Summer School. Many thanks to the organizers for this opportunity.

Phys. Rev. Lett. 131, 158001 (2023) - Mechanistic Insights into Water Autoionization through Metadynamics Simulation Enhanced by Machine Learning journals.aps.org/prl/abstract/1…

能勢熱浴40周年記念国際ワークショップ(11/2,慶應大・日吉)の参加登録が始まっています。 sites.google.com/view/nose40/

Happy to share my latest work on spectral maps 🌈 Out now in JCIM & JCTC Journals special issue "Machine Learning and Statistical Mechanics: Shared Synergies for Next Generation of Chemical Theory and Computation" pubs.acs.org/doi/10.1021/ac…

Glad to have had the opportunity to present as an invited speaker at the Royal Society of Chemistry Theoretical Chemistry Group's Graduate Student Meeting at the University of Warwick. It was a rewarding experience, and thanks to the organizers for a well-organized event.

Congratulations to Prof. Michele Perrinello for being included in the list of Citation Laureates 2024! Parrinello Group usi.ch/en/feeds/29831

If you are curious about how #JCTC got started and how #JCIM got its name, check this out. ACS Publications JCIM & JCTC Journals pubs.acs.org/doi/full/10.10…

BREAKING NEWS The Royal Swedish Academy of Sciences has decided to award the 2024 #NobelPrize in Physics to John J. Hopfield and Geoffrey E. Hinton “for foundational discoveries and inventions that enable machine learning with artificial neural networks.”

To PhD students -- if you are interested in molecular dynamics and machine learning, you can now apply for a one-month visit to our group! Mail or DM me for more information. fizyka.umk.pl/en/prom-eng/

📢 New #preprint describing our community effort to share #plumed tutorials arxiv.org/abs/2412.03595 ! Explore the tutorials at plumed-tutorials.org

Interested in doing MD simulations of protein-ligand dissociation? Check out our PLUMED tutorial on the new version of maze: plumed-tutorials.org/lessons/24/008… Implementation: github.com/jakryd/plumed2… More details about PLUMED Tutorials in our collaborative work: arxiv.org/abs/2412.03595

For anyone interested in spectral maps. I made a typo in one equation in the original paper published in JCPL. This has now been fixed; see the accompanying correction note. pubs.acs.org/doi/full/10.10…

Our review on ML, CVs, and enhanced sampling has been accepted in Chem. Phys. Rev. Congratulations to Tuğçe on her 1st first-author paper! arxiv.org/abs/2412.20868 Many thanks to Haochuan Chen, Luke Evans, Luigi Bonati, and Omar Valsson for their great feedback!

Very happy to announce that our featured review on thermodynamics-informed learning of slow CVs has finally been published in Chemical Physics Reviews as part of the Special Collection on AI and Machine Learning in Chemical and Materials Science! doi.org/10.1063/5.0245…

For those seeking postdoc opportunities in Poland -- NAWA has opened the Ulam program. If you are interested in applying for a scholarship in our group, please contact me! nawa.gov.pl/en/programy-na…

A modern overview of spatial techniques for machine learning of slow collective variables and enhanced sampling in molecular dynamics simulations. Tuğçe Jakub Rydzewski @jkrd.bsky.social Learn more 👇 aippub.org/3XsQxEQ

Together with my students, we have implemented a PyTorch Lightning package for dimensionality reduction with a parametric version of tSNE. More methods soon! Paper: arxiv.org/abs/2505.16476 Code: github.com/NeuralTSNE

Nowe zasady open access w NCN: większa elastyczność – ta sama idea. ❗️Z dniem dzisiejszym odchodzimy od wymogu publikowania wyłącznie w otwartym dostępie, jednak nadal rekomendujemy otwarte udostępnianie wyników badań. ncn.gov.pl/aktualnosci/20…

Now available in Journal of Chemical Information and Modeling! pubs.acs.org/doi/10.1021/ac…

NeuralTSNE: A Python Package for the Dimensionality Reduction of Molecular Dynamics Data Using Neural Networks #MolecularDynamics #DeepLearning pubs.acs.org/doi/10.1021/ac… Jakub Rydzewski @jkrd.bsky.social #JCIM Vol65 Issue14 #ApplicationNote