Gaurav Deshmukh

Computational Engineering at Lemnisca | Ex-@NorthwesternU | PhD from @PurdueChemE | B. Chem. Engg. from @ICTMumbai1933 🇮🇳

[Gaurav Deshmukh @ChemAndCode]

Delighted to share a recent review, coauthored with @mepgg as part of my work in @GroupGreeley, on fundamentals and applications of deep learning models in computational heterogeneous catalysis published in the Journal of the Indian Institute of Science: https://t.co/cLzciLNNEC

[Machine Learning in Chemistry @ML_Chem]

First-Principles and Machine Learning-Based Analysis of Sulfur Poisoning of High-Entropy Alloy Catalysts #machinelearning #compchem https://t.co/BjatucEKdY

[J. Am. Chem. Soc. @J_A_C_S]

Electrochemical CO2 Conversion toward Sustainable Methanol Production: Experimental Considerations and Outlook | Journal of the American Chemical Society @ChemistryMIT @MIT https://t.co/su8Bueu83p

[Gaurav Deshmukh @ChemAndCode]

@tgmaxson @angew_chem Congratulations Tristan! Looks very interesting, looking forward to reading it.

[Gaurav Deshmukh @ChemAndCode]

Presenting a talk on the application of deep learning towards the study and design of high-entropy alloy catalysts at @NAM29NACS in the "Using AI to Navigate Large Catalyst Design Spaces" session on June 10 (Tuesday) at 3:00 PM. Happy to chat and connect with those attending NAM!

[Shukla Group @ShuklaGroup]

Congratulations to Prateek Bansal @thepdbguy for winning the ACS PRIDE Merck Graduate Research Award from American Chemical Society! @AmerChemSociety @ChBEIllinois @LASillinois https://t.co/mgDrmYBy5G

[Gaurav Deshmukh @ChemAndCode]

We develop a computational framework to analyze key relationships between surface structure, composition, and thermodynamic stability of alloy catalysts and using this, we describe the origin and formation of "Pt skins" on Pt3Ni that are responsible for its exceptional activity.

[Gaurav Deshmukh @ChemAndCode]

Glad to share my latest manuscript published in J. Phys. Chem. C on an atomic scale study of the stability of bimetallic Pt alloys for electrochemical oxygen reduction using density functional theory, thermodynamics, and machine learning.

[Greeley Group @GroupGreeley]

Congratulations to Gaurav (@ChemAndCode ) and Pushkar (@mepgg) for publishing their work on first-principles analysis of binary alloy catalyst stability! This study has been published in @JPhysChem in a special issue in honor of Jens Norskov.
https://t.co/XaYHwaBtc1

[Ranga Rohit Seemakurthi @rangarohit_7]

In this work, we go beyond Cu catalysts, and explore oxide-derived Co catalysts for producing long-chain hydrocarbons! The experiments from @catalysis_eth have been followed up with simulations at @TheorHetCatICIQ, pin-pointing the role of polarized sites at the interface.

[Gaurav Deshmukh @ChemAndCode]

@YinanXu2 Congrats Yinan!

[Gaurav Deshmukh @ChemAndCode]

Thanks to @GroupGreeley for their unwavering support over the years. It's been a fun ride!

[Greeley Group @GroupGreeley]

We recently celebrated Gaurav's (@ChemAndCode ) successful PhD defense at the Greeley Group favorite Bru Burger. We wish him all the best as he embarks his postdoc journey @NorthwesternU!

[Gaurav Deshmukh @ChemAndCode]

@riddheshpatel24 Thanks Riddhesh!

[Gaurav Deshmukh @ChemAndCode]

Excited to share our work on developing an active learning workflow to extrapolate formation energies of binary alloys to ternary alloys using a dropout graph convolutional network (dGCN), that provides associated uncertainty estimates as well.

[Greeley Group @GroupGreeley]

Congrats to Gaurav (@ChemAndCode), Noah, and Nikolaos for their recent work on developing an active learning workflow to predict formation free energies of ternary alloys using a dropout graph neural network in NPJ computational materials (@Nature_NPJ). https://t.co/LsAMkaFMk5

[Gaurav Deshmukh @ChemAndCode]

We also utilize Diffusion Maps (courtesy of the Kevrekidis group), a non-linear dimensionality reduction technique, to provide more interpretability to the network's predictions and serve as a data-driven coordinate for optimization.

[Gaurav Deshmukh @ChemAndCode]

We perform Bayesian optimization with a novel acquisition function inspired by statistical mechanics and show how to improve predictions on ternary alloys by relying primarily on binary alloy data and a few carefully sampled ternary data points.

[Gaurav Deshmukh @ChemAndCode]

Thrilled to be part of this work! We show that DFT-based electronic structure predictions of Pt nanoparticles with varying sizes align well with expt. VtC-XES measurements. We also elucidate the influence of factors such as coordination and strain on the electronic structure.

[Greeley Group @GroupGreeley]

Congrats to David Dean and Gaurav Deshmukh (@ChemAndCode) for their recent article in @CatalysisSciTec on studying the size-dependence of the electronic structure of Pt nanoparticles using Valence-to-Core X-ray Emission Spectroscopy.
https://t.co/VxmHecuSsy

[Gaurav Deshmukh @ChemAndCode]

@riddheshpatel24 @ChemePitt @gveser Congratulations Riddhesh!

[Gaurav Deshmukh @ChemAndCode]

@YashLaxmanKamb1 Congratulations!!

[Greeley Group @GroupGreeley]

We recently bid farewell to @Kaustubh_Savant over a hearty group dinner. We wish him luck in all future endeavors! This also provided us with an opportunity to welcome and introduce new members, Brady, Masa, and Dhruv, to the group.