Savoie Research Group

Student run account for the Savoie Research Group @PurdueChemE. Accelerating material design using computational chemistry, AI & ML

[Savoie Research Group @SavoieLab]

Proud to see this work finally published. This is a really exciting and flexible platform for designing circularly recyclable polymers.

https://t.co/LuVBMOkzxo

[Letian Dou @ Purdue @DouLetian]

Polymer single crystals are fascinating, but can they be useful? Here is one promising direction: we show in @J_A_C_S that topochemically elongated C-C bonds can serve as a foundation for future recyclable polymers! Great collaborations @SavoieLab @Jianguo_Mei @Boudouris_Group

[Savoie Research Group @SavoieLab]

We are happy to share our new paper published in @NatureComms! We demonstrate a successful application of our automated reaction network exploration algorithm (YARP) to a heterogeneous catalytic systems. Great collaboration with @GroupGreeley!

https://t.co/W6phjVMRbI

[Savoie Research Group @SavoieLab]

You can register here: https://t.co/iAy9Ncy2kY. Looking forward to seeing you all here!

[Savoie Research Group @SavoieLab]

Registration is now open for the annual Midwest Thermodynamics and Statistical Mechanics (MTSM 2022) Conference to be held in person @lifeatpurdue on June 6-7. #MTSM2022

[Savoie Research Group @SavoieLab]

We have a phenomenal list of invited speakers, including Laura Gagliardi (@gagliardi8), Gaurav Chopra (@chopralab), Yamil Colón (@YamilJColon), William Noid and Antonia Statt (@StattAntonia).

[The Journal of Chemical Physics @JChemPhys]

Thanks for the highlight @aplenergy! We're excited to work with guest editors Nick Jackson, @JM_Luther @SavoieLab, and Kaifeng Wu on this collection.

[Savoie Research Group @SavoieLab]

We are thrilled to announce that Dr. Aditi Khot from our research group has successfully defended her Ph.D! Aditi will be transitioning to her new role as a Data Scientist / Market Analyst at The Energy Authority. We wish her luck in all her future endeavors!

[Purdue Chemical Engineering @PurdueChemE]

The @SavoieLab is using new Bell GPU nodes to predict & interpret chemical reactions. The GPUs help meet the needs of AI & machine learning researchers on campus, reducing long computation times from days to hours. 🖥️🖥️ https://t.co/LxlgeyGvcG

[Journal of Polymer Science @JPolymSci]

Special Issue @JPolymSci: Semiconducting Polymers for Advanced Organic Electronics and Bioelectronics

https://t.co/2OM1m7tMO0

[Savoie Research Group @SavoieLab]

Our recent work in @JPhysChem, where we demonstrate an active learning approach to improve the performance of multi-target generative chemical models.
https://t.co/3OZNVmJBVo
#compchem #MachineLearning

[ACS Macro Journals @MacroJrnls_ACS]

Electronic and Magnetic Properties of a 3-Arm Nonconjugated Open-Shell Macromolecule

By Bryan Boudouris, Brett Savoie et al @Boudouris_Group @SavoieLab @PurdueChemE

Open access for all in ACS Polymers Au. Check it out here: https://t.co/sVT90sD2M8

[Machine Learning: Science and Technology @MLSTjournal]

'Improving the generative performance of chemical #autoencoders through transfer learning' by Nicolae Iovanac and @SavoieLab @PurdueChemE @Research_Purdue hits 1500 downloads! https://t.co/Q5Gp9KxaKQ #compchem #MachineLearning #materials #bigdata #HPC @AFOSR @XSEDEscience

[JCIM & JCTC Journals @JCIM_JCTC]

#Topology_Automated_Force_Field_Interactions (TAFFI): A Framework for Developing #Transferable_Force_Fields
https://t.co/oYM7F6GHOL
@xmwebb @SavoieLab
#current_issue #compchem

[Bryan Boudouris @Boudouris_Group]

Congrats to Ying, @ShengNingHsu, & Hamas for their radical polymers Perspective appearing online in @J_A_C_S. Another fun collaboration with Profs. @DouLetian & @SavoieLab @PurdueChemE.

Electronic and Spintronic Open-Shell Macromolecules, Quo Vadis? https://t.co/Pu78evZqmX

[Purdue Engineering @PurdueEngineers]

In a recent article, @PurdueChemE's Brett Savoie and grad student Qiyuan Zhao presented a breakthrough in a MURI project, introducing an automated computational method that marks the first step in bringing materials stability into realm of predictability. https://t.co/NFJdUOwRf5

[Savoie Research Group @SavoieLab]

Room-temperature fluoride batteries make a breakthrough! Delighted to see this work from my time at Caltech with @tfmiller3 come out. Outstanding work by Tori Davis, Simon Jones (@NASAJPL) and many others https://t.co/Z5SEhDCcDx

[Savoie Research Group @SavoieLab]

Polymer semiconductors and high Tg matrices play nice. Big congratulations to Aristide and the whole @jgmei team. Thrilled to be a part of this ongoing collaboration. https://t.co/bldmvgXufg

[Savoie Research Group @SavoieLab]

Very cool to see the radical polymer PTEO recognized as a molecule of the year by C&EN. Special congratulations to @VaradAgarkar and the @Boudouris_Group! https://t.co/w8ZKd4Krxm