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Check out the latest work by Jintu Zhang and Luigi Bonati! 🤺🦍

Interested in catalytic simulations? Check out our CECAM workshop in Liguria (Italy) Oct. 7-9, to explore modern approaches (incl. #ML) to simulate catalytic reactivity under realistic conditions! Apply by June 15 through CECAM bit.ly/cecam2024catal… #compchem please RT

At the frontier of catalytic reactivity simulations, with excellent speakers and a beautiful location: don't miss this opportunity! 🗓️October 7-9, 2024 CECAM IIT

📢 Out now! @groupParrinello, Peilin Kang, and Enrico Trizio propose an approach to compute the committor function for rare events using the variational principle in order to study the transition state ensemble. nature.com/articles/s4358… ➡️rdcu.be/dJZri

The work on combining machine learning CVs with transition path sampling simulations is out in JCIM & JCTC Journals! Kudos to visiting PhD student Jintu Zhang! check it out here: pubs.acs.org/doi/full/10.10…

Our latest paper by Peilin Kang and Enrico Trizio is finally out on Nature Computational Science! 🚀🚀🚀 Check it out! 📜: nature.com/articles/s4358… IIT

Parrinello Group Peilin Kang Enrico Trizio An accompanying Research Briefing for this paper is also available now! nature.com/articles/s4358… ➡️rdcu.be/dJ7Tk

Peilin Kang Enrico Trizio Nature Computational Science IIT A summary of the paper is now available as a Research Briefing on Nature Computational Science! 🏄 🧃: nature.com/articles/s4358… IIT x.com/NatComputSci/s…

📢JOB OPENING📢 We are seeking PostDocs with a strong background in biological simulations willing to incorporate enhanced sampling and machine learning in their research Apply here to join us at IIT in the beautiful Genova ⛵️🍕 🔗: iit.taleo.net/careersection/… #compchem #RT

Check this preprint from Timothée Devergne and Vkostic fruit of the collaboration with our neighbors of Massimiliano Pontil group here at IIT 🙌🙌

Excited to share my 1st independent preprint on data-efficient #ML potentials for catalytic & chemical reactions with Simone Perego💥 ➡️Uniformly accurate reactive MLPs with ~1k DFT calculations How❓Enhanced sampling + on-the-fly selection+ GNNs chemrxiv.org/engage/chemrxi… Short📜⤵️

Want to build reactive #machinelearning potentials for chemical and catalytic processes (and more generally, rare events) in a data-efficient way? Check out this work by Luigi Bonati and Simone Perego! 🚀🚀

Collective variables without descriptors? In the latest preprint by Jintu Zhang, Luigi Bonati and Enrico Trizio we used graph neural networks to design CVs for enhanced sampling directly as a function of atomic positions 🧵⤵️ arxiv.org/abs/2409.07339 #compchem #mlcolvar #plumed

Also out in ACS Catalysis this collaboration with Prof. Muhler Ruhr-Universität Bochum within the #TransHyDE AmmoRef consortium! Luigi Bonati and Simone Perego used ML potentials and MD simulations to give a atomistic view of the early stages of nitridation pubs.acs.org/doi/abs/10.102… IIT 🧵

Check our latest work By Sudip Das and Umberto Raucci on PNASNews !!

Our work on using graph neural networks to build collective variables is now out on JCIM & JCTC Journals ! Check it out! 🧃: doi.org/10.1021/acs.jc… IIT

📢Out now: a semi-automatic enhanced sampling method for rare events, from Parrinello Group, that allows sampling reactive events and calculating free energy simultaneously. nature.com/articles/s4358… 🔓rdcu.be/ekJQO

The follow-up work by Enrico Trizio and Peilin Kang is out on Nature Computational Science!🧨 A semi-automatic method to extensively sample "everywhere and everything" (metastable and transition states) "all at once" (in a single simulation) 🔥 📑: nature.com/articles/s4358… Short🧵 IIT

To see the method in action with a juicier application (alpha-amylase catalytic activity), you can also check our recent preprint by Sudip Das Umberto Raucci Enrico Trizio Peilin Kang and our collaborators in Porto from Maria Ramos' group! 📑: chemrxiv.org/engage/chemrxi… Cheers!

Check out our new preprint on ML-based semi-automated, fast & cheap enhanced sampling method for predicting accurate free energy surface & TS for enzyme catalysis. Able to fine-tune structure-activity relationship towards rational enzyme & drug design.