Manyi Yang

[Tarak Karmakar @TarakChem]

We are excited for Prof. Michele Parrinello's visit to IIT Delhi! He will be delivering the upcoming institute lecture on 'Heterogeneous Catalysis' (ML potentials and Enhanced Sampling)
Looking forward to meeting him after a while!
@iitdelhi @Chemistry_iitd

[Parrinello Group @GroupParrinello]

We use molecular dynamics simulations boosted by:
- Topological collective variables that combine graph theory and machine learning 🕸️
- State-of-the-art enhanced sampling techniques 🚀
- Ab-initio-quality machine learning potentials refined with active learning🤖

[Parrinello Group @GroupParrinello]

📣Our first paper of 2024 is out! 📣

@FraMambretti, @uraucci87, and @ManyiYang studied how structural disorder enhances catalytic activity for ammonia decomposition on non-stoichiometric lithium-imide on @ACSCatalysis 🛹

📜https://t.co/zVeZ5RRUX7

@IITalk #compchem

[Parrinello Group @GroupParrinello]

This amazing work from @ManyiYang and @uraucci87 is finally out on @NatureCatalysis !

@IITalk

[Manyi Yang @ManyiYang]

@inve_michele @uraucci87 @GroupParrinello @IITalk @NatureCatalysis I love OPES a looooot!!!! Thank you very much for developing this amazing and powerful enhanced sampling method.

[Umberto Raucci @uraucci87]

Our new paper with @ManyiYang @GroupParrinello @IITalk is out on @NatureCatalysis ! We used NN potentials and enhanced sampling techniques to unveil the reactant-induced dynamics of lithium imide surfaces during the ammonia decomposition process. https://t.co/tjafo7iFf3

[Parrinello Group @GroupParrinello]

6) Multi-Task learning

We also implemented a general multi-task framework to optimize CVs on multiple tasks from different datasets 🤖

[Parrinello Group @GroupParrinello]

Wanna enhance sampling with #machinelearning-based collective variables?

Check out the library and the new paper on @JChemPhys by @LuigiBonati @TrizioEnrico @andrrizzi

📜 Paper: https://t.co/c7As75iZrP
📖 Repo: https://t.co/ZKWqaoHb9M
📁 Docs: https://t.co/ciKzpLVUN1

A short🧵

[Umberto Raucci @uraucci87]

Check our latest paper in @J_A_C_S ! We used enhanced simulation techniques to unravel the complex, multistep chemistry of donor-acceptor Stenhouse adducts. Thanks to David Sanchez, @mtzlab & @GroupParrinello. Paper: https://t.co/yeAFCy2e65
Here our Supplementary Cover🚀

[Parrinello Group @GroupParrinello]

Check the preprint of our latest work on catalyzed Ammonia decomposition on Lithium Imide surfaces by @ManyiYang @uraucci87⚗️
We propose a dynamic description of heterogeneous catalysis based on 'ab-initio quality' NN-potential MD simulations 🤖

@IITalk
https://t.co/ePaZ1anM4Z

[Manyi Yang @ManyiYang]

@TarakChem @iitdelhi Ciao Professore Tarak!