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February, 2024

Soumil presented a talk on "Abstract writing and creating graphical abstracts" for the 2024 Spring semester seminar at VT.


February, 2024

Swarnadeep Seth has joined the team as a postdoctoral scholar. Welcome aboard Swarnadeep!

December, 2023

CONGRATULATIONS to Abhisehk Sose. He defended his Ph.D. thesis and has joined Georgia Tech as a postdoctoral scholar!


April, 2023

The Deshmukh group presented their talk at the 2023 Annual ChEGSA Symposium at VT. 


March, 2023

Toby, Lakshmi, Soumil, Parisa, and Charles presented their talks and posters at the 2023 ACS Spring Meeting in Indianapolis.


March, 2023

Toby, Lakshmi, Soumil, Parisa and Charles presented their posters at the 2023 GlycoMIP Annual Meeting in Athens, Georgia. Dr. Sanket Deshmukh presented on the different projects by the group.


November, 2022

Toby, Abhishek, and Esmat presented their talks and posters at the 2022 AIChE Annual Meeting in Phoenix, Arizona.


In the 2022 AIChE Annual Meeting, Abhishek was awarded 2nd place for his talk on 'Estimation of the Structure of Confined Water between Hybrid Materials Using Convolutional Neural Networks (CNN)' in 'Carbon Nanomaterials: Graduate Student Award Session'
He was also awarded 3rd place for another talk titled ‘Development of Coarse-Grained (CG) Embedded Atom Method (EAM) Potentials for FCC Metals Using Machine Learning and Bayesian Uncertainty Quantification’ in ‘AIChE Inorganic Materials Graduate Student Award, Sponsored by Chevron

August, 2022

Troy Gustke joined the group as a first-year graduate student. Welcome to the group Troy!

Toby, Abhishek, and Parisa presented their talks at the 2022 Fall ACS meeting in Chicago. Abhishek also was in charge of conducting a workshop alongside Dr. Aditya (Ashi) Savara on
PEUQSE software demonstrating the applications of bayesian parameter estimation.

July, 2022

Abhishek was awarded 'RSC Advances Outstanding Student Paper Award 2021' for the Computation & Theoretical chemistry category. In the wake of over 900 nominations and careful consideration by the journal's editorial team, winning papers were selected for each of the journal's subject categories. A blog post for the announcement can be found here: This article titled 'Modelling drug adsorption in metal-organic frameworks: the role of solvent' (DOI: ) was published in May 2021. Congratulations Abhishek!

Kathryn Sellinger joined the group as undergraduate student. Welcome, Kathryn to the group!

June, 2022

Meng Jiang joined the group as a graduate student. Welcome to the group Meng !

May, 2022

Christopher Downey and Talon Booth joined the group as undergraduate students. Welcome, Chris and Talon to the group!

Deshmukh group presented their talks at 12th Annual ChEGSA symposium at Virginia Tech

Deshmukh group presented their talks at GlycoMIP annual meeting. (03/07/2022)

Deshmukh group presented their posters at the MII Technical Conference and Review at Virginia Tech


March, 2022


February, 2022

Abhishek's paper on "Investigation of structure and dynamics of water confined between hybrid layered materials of graphene, boron nitride, and molybdenum disulfide" was published in 'The Journal of Materials Science (JMSC)'. More details can be found here: 10.1007/s10853-022-07073-3. Congratulations Abhishek! 

Toby's paper on "Dual-Force Zone Non-Equilibrium Molecular Dynamics Simulations on Nanoporous Metal-Organic Framework Membranes for Separation of H2/CH4 Mixtures" was published in the journal 'ACS Applied Nano Materials'. More details can be found here: Congratulations Toby on the acceptance of your first paper from the group! 

January, 2022

Abhishek published his 2nd first-author paper entitled "Determination of Accurate Interaction Parameters between the Molybdenum Disulfide and Water to Investigate their Interfacial Properties" in 'The Journal of Physical Chemistry C (JPCC)'. In addition, the supplementary journal art cover submitted to the journal was accepted for publication and features on the cover of the issue.

December, 2021

Deshmukh group presented their talks at the 2021 MRS Fall Meeting (Virtual).

Charles Plate joined the group as a first-year graduate student. Welcome Charlie to the group!

Deshmukh group was awarded the Allocation Year 2022 DOE Mission Science award on the NERSC computing facility.

November, 2021

Abhishek and Soumil presented their talks at the 2021 AIChE meeting in Boston.

Congratulations to Soumil on winning 2021 AIChE Carbon Nanomaterials Graduate Student Award at 2021 AIChE meeting in Boston.

October, 2021

Sanket presented at the inaugural seminar of distinguished alumni series for Theory and Modeling Group at Center for Nanoscale Materials (CNM) at Argonne National Laboratory (ANL). He discussed group's research on multiscale modeling integrated with machine learning approaches to study polymer hybrids and architectures.

August, 2021

Esmat Mohammadi and Parva Patel joined the group as a first year graduate students. Welcome Esmat and Parva to the group.

Esmat published her 1st first author paper from the Deshmukh group. More details on her review article on the omputational studies of bottlebrush polymers can be found here:

June, 2021

Congratulations to Sanket for receiving NSF CAREER award on study and design of hybrid materials with aid of AI. The CAREER award is the National Science Foundation’s most prestigious award for early-career faculty with the potential to serve as academic role models in research and education, and to lead advances in the mission of their organization, as stated by NSF. Thank you NSF for the grant, we are excited to work on the proposed allocated projects.

May, 2021

Soumil Y. Joshi published his 2nd first author paper from the Deshmukh group. More details on his article on the graphene folding initiated by the dehydration of the polymer chains can be found here:

Abhishek T. Sose published his 1st first author paper from the Deshmukh group. More details on his article on the role of solvent in modelling drug adsorption in Metal Organic Frameworks can be found here:

April, 2021

Congratulations to Sanket on joining the core team of GlycoMIP. GlycoMIP: An NSF Materials Innovation Platform, or GlycoMIP for short, is an NSF-funded national user facility and multidisciplinary research program that addresses scientific and technological bottlenecks in glycomaterials research. Deshmukh group is excited to work with the GlycoMIP team.

March, 2021

Welcome Parisa Farzeen to the group. She joined as a first year graduate student.

January, 2021

Congratulations to Yaxin for joining Princeton University as a post-doctoral researcher. We wish her all the best!

December, 2020

Yaxin successfully defended her Ph.D. dissertation. She is the first Ph.D. student from the group. Congratulations Yaxin!

November, 2020

Sanket, Yaxin and Abhishek presented at the 2020 AIChE meeting

Deshmukh group presented at the MRS Fall meeting, 2020

October, 2020

Soumil Joshi published his 1st first author paper from the Deshmukh group. More details on his review paper on the advancements in coarse-grained molecular dynamics simulations can be found here:

August, 2020

Soumil passed his qualifiers. Congratulations to Soumil.

July, 2020

Yaxin's paper on machine learning approaches to backmap coarse-grained models is accepted in RSC ChemComm:!divAbstract

February, 2020

Dr. Fangxi (Toby) Wang joins the group as a post-doctoral researcher. Welcome Toby.

Deshmukh group is thankful for recognizing their research contributions and New Investigators Award from following agencies:

1. The Virginia Space Grant Consortium (VSGC)

2. ICTAS Junior Faculty Award.


January, 2020

Olivia's paper is accepted for publication in Molecular Systems Design & Engineering.


November, 2019

Deshmukh group presented at the 2019 AIChE and MRS Fall Meeting 2019.

Karteek's paper on bottlebrush polymers of PNIPAM is accepted in Macromolecules.


September, 2019

Olivia Conway defends her Master thesis. Congratulations Olivia.

August, 2019

Soumil Joshi joins the group as a PhD student. Welcome Soumil.

July, 2019

 Deshmukh group was awarded with ACS PRF funds. These funds will start at the begining of September 2019. Thank you very much ACS PRF.

June, 2019

Congratulations Yaxin for publishing her accurate CG model of poly(acrylic acids) in explicit solvent. The model was thoroughly tested by performing uncertainty quantification:

Congratulations to Karteek for joining Los Alamos National Laboratory as a post-doctoral researcher. We wish him all the best!

May, 2019

Congratulations Samrendra (Sam) for publishing his research on Machine-learning based stacked ensemble model (SEM). The SEM was tested by performing uncertainty quantification and sensitivity analysis.

More details here:

This paper was also selected by the Editors as part of The Journal of Physical Chemistry virtual special issue “Machine Learning in Physical Chemistry”. Congratulations Sam!

April, 2019

Preeya's research is highlighted by the College of Engineering:

Congratulations to Preeya Achari, one of the undergraduate researchers from the group to publish her first author paper:

March, 2019

Sanket and Yaxin presented at the ACS March meeting in Orlando.

Sanket presented at the APS March Boston meeting.

January, 2019

Congratulations to Yaxin for publishing her work on development of CG models of hydrocarbon-water interactions.

More details can be found here:

December, 2018

Welcome Abhishek Sose to the group. He joined as a first year graduate student.

Welcome Soumil Joshi to the group as a guest researcher to our group.

November, 2018

Congratulations to Preeya for receiving the best oral presentation award at the 2018 MRS Fall Meeting. Being an undergraduate  researcher she did a fantastic job of presenting her work. Well done Preeya!

Yaxin, Preeya, and Olivia presented their research at the 2018 MRS Fall Meeting, Boston.

October, 2018

Karteek published his accurate coarse-grained model of PNIPAM and its analysis using machine-leaning in  Journal of Physical Chemistry Letters. More details can be found here:

Sanket presented group's research at the AIChE meeting and organized a symposium.

July, 2018

Karteek published his recent work in  Journal of Physical Chemistry Letters. This letter presents our new method that integrates artificial neural network (ANN) and particle swarm optimization (PSO), for the first time, with molecular dynamics simulations to accelerate the development of coarse-grained models. More details can be found here:

June, 2018

Congratulations to Deshmukh Group on receiving an award from Jeffress Trust to design new MOFs based drug delivery vehicle for Cancer treatment. Thank you: Hazel Thorpe Carman and George Gay Carman Trust and Jeffress Trust for this generous award.

Yaxin An published her 1st first author paper from the Deshmukh group. More details on her paper on the development coarse-grained models of hydrocarbons can be found here:

April, 2018

Deshmukh group presented at the departmet's 10th annual research symposium. Preeya Achari presented her work on force-field development for the first time, well done Preeya.

Isabel Ortiz, a visiting Student from University of Zaragoza arrives in the group. Isabel will be staying with us for 6 months to work on stimuli-sensitive polymers. Welcome Isabel.

March, 2018

Sanket presented an invited talk at the  255th ACS National Meeting at New Orleans. The talk discussed Deshmukh group's new method that uses machine-learning models to accelerate the force-field development for molecular dynamics simulations.

Congratulations to Karteek. His paper on "Nanoparticle activated and directly assembly of graphene into a nanoscroll" is accepted in Carbon.

January, 2018

Deshmukh group is awarded with 5 million core computing hours at the NERSC computing facility to develop force-fields of soft-materials.

Deshmukh group's second paper on the development of new transferable coarse-grained water models is accepted in Journal of Physical Chemistry B. Please see more details here:

This is Ms. Yaxin An's first paper from the group. Yaxin is a second year PhD student. Congratulations Yaxin!

December, 2017

Karteek's first paper and also Deshmukh group's first paper on use of Particle Swarm Optimization method for the development of new Force-field parameters is published in Journal of Computational Chemistry. Please see more details here:

Congratulations Karteek!

November, 2017

Sanket presented at the MRS meeting at Boston.

Deshmukh group presented at AIChE Meeting at Minneapolis, MN.

October, 2017

A new PhD student Mr. Saurabh Kumar joins the group. Welcome Saurabh!

August, 2017

Sanket presented two talks at the ACS 2017, Washington DC, meeting on Development of new coarse-grained (i) water models, and (ii) stimuli-sensitive polymers models.

Yaxin passed her qualifiers. Congratulations Yaxin.

July, 2017

Sanket attended a teaching workshop organized by American Society for Engineering Education (ASEE) at North Carolina State University (NCSU).

Deshmukh group participated in CEED's Imagination Camp for highschool student. Check our pictures at the under the Outreach.

June, 2017

Sanket presented group's research during an invited talk at National Chemical Laboratory (NCL), Pune, India. Thank you Dr. K. Guruswamy for kind invitation.

May, 2017

Nasim Aboualigalehdari, a visiting student from A & T University present our collaborative work on the epoxy nanocomposites at SAMPE-2017, Seattle conference. Thanks you ICTAS for supporting our collaborative research.

Sanket presented group's research during an invited talk at the APS/CNM User Meeting at Argonne National Laboratory. Thank you Dr. Xiao-Min Lin for kind invitation

Sanket's research on the discovery of mechanism of superlubricity through reactive modeling, during his post-doc, is now highlighted through a MASSIVE wallpaper at the Argonne National Laboratory's Welcome Center.

April, 2017

Sanket presents group's research in the Department of Chemical Engineering at Ohio University. Thank you Dr. Sumit Sharma for kind invitation.

Deshmukh group presented at ChE Graduate Symposium. Karteek presented his work on development of new coarse-grained models. Yaxin and Carter presented posters on atomistic simulations of polymers. Well done group!

Nasim Aboualigalehdari, a graduate student from A & T is visiting our research group till the end of May to get training on Molecular Dynamics Simulations through our ICTAS grant. Welcome Nasim.

March, 2017

Karteek presents our collaborative work with Prof. Kelkar's group at the APS-March Meeting at New Orleans.

Deshmukh group presented at graduate recruiting weekend.

January, 2017

Preeya Achari, an undergraduate student joins the group. Welcome Preeya.

November, 2016

Dr. Karteek Bejagam joins the group as a Post-Doctoral Researcher. Welcome Karteek.

October, 2016

Sanket receives his first grant, ICTAS Diversity and Inclusion grant to establish collaboration with Dr. Ajit Kelkar from A & T University, Greensboro, North Carolina. Sanket's group will develop new models and algorithm to study crosslinked polymers and their composites. We are excited to work with you Dr. Kelkar. Thank you ICTAS for the grant!

Yaxin An joins the group, as a graduate student. Welcome Yaxin.

Carter Berry joins the group, as a graduate student. Welcome Carter.

August, 2016

Deshmukh group established at Virginia Tech!

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