Andrea Rizzi
@andrrizzi
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Postdoctoral researcher @fz_juelich 🇩🇪 and @IITalk 🇮🇹 | Machine learning and molecular simulations for drug discovery and (bio)chemistry
Joined December 2017
Just arxived our latest work! We introduce multimap targeted free energy estimation and use it to converge free energy corrections from a FF to a DFTB potential with a few thousand single-point QM calculations. No sampling from QM needed. 1/n
arxiv.org
We present a new method to compute free energies at a quantum mechanical (QM) level of theory from molecular simulations using cheap reference potential energy functions, such as force fields. To...
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RT @GroupParrinello: 📢JOB OPENING📢. We are seeking PostDocs with a strong background in biological simulations willing to incorporate enhan….
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RT @GroupParrinello: 🚨NEW PREPRINT🚨.@PeilinKang and @TrizioEnrico present a self-consistent method to:.-Compute the committor based on a va….
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@GroupParrinello Tweetorial for the multimap targeted free energy perturbation work here. n/n.
Just arxived our latest work! We introduce multimap targeted free energy estimation and use it to converge free energy corrections from a FF to a DFTB potential with a few thousand single-point QM calculations. No sampling from QM needed. 1/n
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Fun work with Lukas Müllender, Davide Mandelli, Paolo Carloni, and @GroupParrinello ! Powered by mlcolvar. 3/n.
Wanna enhance sampling with #machinelearning-based collective variables?. Check out the library and the new paper on @JChemPhys by @LuigiBonati @TrizioEnrico @andrrizzi. 📜 Paper: 📖 Repo: 📁 Docs: A short🧵
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The main idea is to train the CV from data generated with metadynamics of paths, which can enhance the sampling of (unbiased!) transition paths. 2/n.
journals.aps.org
We present a method to sample reactive pathways via biased molecular dynamics simulations in trajectory space. We show that the use of enhanced sampling techniques enables unconstrained exploration...
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This was a good week! Sent in my first ERC grant proposal, my multimap targeted free energy perturbation paper was published in PNAS (, and arXived a new preprint combining ML collective variables and enhanced path sampling!. 1/n.
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RT @GroupParrinello: Wanna enhance sampling with #machinelearning-based collective variables?. Check out the library and the new paper on @….
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RT @smnlssn: Together with @AntonFKockum and @rahmlab we have an open position for a postdoc for AI-driven optimization of quantum computer….
chalmers.se
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RT @DhimanRay16: Check out our new pre-print from @GroupParrinello @IITalk with @TrizioEnrico. We show how collective variables for enhanc….
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And many many thanks to @fiona_chembot, @lcwarrensford, @hlwoodcock, Stefan Boresch, and Andreas Schöller for making the HiPen dataset available ( ! Having input files and reference calculations was immensely useful. n/n.
pubs.acs.org
A key step during indirect alchemical free energy simulations using quantum mechanical/molecular mechanical (QM/MM) hybrid potential energy functions is the calculation of the free energy difference...
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The method is orders of magnitude faster than standard FEP and seems to compare favorably also to nonequilibrium calculations (about 8x faster) on the same set of molecules. 3/n
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Multimap estimators (we provide an extension of FEP and MBAR) compute the free energy using multiple normalizing flow neural networks. We exploit this to remove the need for a separate training phase and estimate the free energy during training. 2/n.
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RT @CompBioPhys: 👉Open #phdpositions in the group of Aljaz Godec @mpi_nat in #mathbiophys in Göttingen 🇩🇪! Scroll through the website🔗https….
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We have an open Marie-Curie PhD position to work on machine learning and molecular simulations! This is a joint PhD between KTH (🇸🇪) and Forschungszentrum Juelich/RWTH Aachen (🇩🇪). Deadline is Feb 28th. Retweets appreciated.
aqtivate.ucy.ac.cy
AQTIVATE News
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RT @GroupParrinello: 🚨Deadline extended to 15th February, please RT!🚨. Don't miss the opportunity to work with us and @MPontil at the inter….
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RT @GiEmmePi1: 📢📢📢 Please RT: I am opening a PhD position in computational catalysis with the topic "development and application of enhance….
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RT @GroupParrinello: 🚨 POST-DOC OPENINGS please RT🚨. We have a position for Post-Doc in Machine Learning and Computational Chemistry joint….
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RT @plumed_org: Do you want to be part of the next revolution? We are opening soon a full-time position for #PLUMED software development ba….
github.com
Contribute to plumed/opening-2023 development by creating an account on GitHub.
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RT @GroupParrinello: 🚨POST-DOC OPENINGS at @GroupParrinello 🚨. We have two open positions for Post-Doctoral research in our group at @IITal….
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