@MillerCaltech

News and updates from the research group of @tfmiller3, Caltech. Student-run account.

 Pasadena, CA
millergroup.caltech.edu
Joined October 2017
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  • Following304
  • Followers845
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Do you need advice with putting together your grad school application? CGSC and @caltechdici are back hosting another webinar answering all of your burning grad school application questions with help from current @Caltech students 💬. 📅: Thursday, Nov. 3 ⏰: 9 am PST 📍: Zoom
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Congrats to James and @XZhangChem on their latest work on polyolefin catalysis! pubs.acs.org/doi/10.1021/acs…

Solution-Phase Conformational/Vibrational Anharmonicity in Comonomer Incorporation Polyolefin...

Abstract. The prediction of comonomer incorporation statistics in polyolefin catalysis necessitates an accurate calculation of free energies corresponding

pubs.acs.org
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Congrats @sunjiace!
Jiace Sun@sunjiace19 Aug 2022
Excited to share my new collaborative work with our @MillerCaltech group visiting scholar Prof. Yongle Li! Using Cayley propagator to run an efficient rxn RPMD! Available on @jctc_papers
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Congrats @sunjiace and @SherryLixueC!
Jiace Sun@sunjiace17 Aug 2022
Excited to share our newly accepted paper: aip.scitation.org/doi/10.106… on @JChemPhys. We show how to extend MOB-ML to model molecular dipole moment. Proud to be the first author of this work! Thank @tfmiller3 and @SherryLixueC for your support too!

Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orb...

This study extends the accurate and transferable molecular-orbital-based machine learning (MOB-ML) approach to modeling the contribution of electron correlation

pubs.aip.org
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Check out @ZhuoranQ's latest paper, with @AnimaAnandkumar and @EntosAI pnas.org/doi/10.1073/pnas.22…

Informing geometric deep learning with electronic interactions to accelerate quantum chemistry |...

Predicting electronic energies, densities, and related chemical properties can facilitate the discovery of novel catalysts, medicines, and battery ...

pnas.org
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Congratulations to group alumni and graduate students @SherryLixueC, @sunjiace, @edeustuas and @vcbhethana on their latest MOB-ML paper! arxiv.org/abs/2207.08317
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Miller Group Caltech retweeted
Lixue Cheng@SherryLixueC21 Jul 2022
Excited to have this work published on JCTC @jctc_papers! We hope this work could also enlight the ML for electronic structure field on unsupervised learning & chemical space explorations pubs.acs.org/doi/10.1021/acs…

Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical...

Abstract. We introduce an unsupervised clustering algorithm to improve training efficiency and accuracy in predicting energies using molecular-orbital-base

pubs.acs.org
Lixue Cheng@SherryLixueC4 May 2022
Replying to @SherryLixueC
(3) arxiv.org/abs/2204.09831 We further improve the clustering + local GP framework by using an interpretable and fast unsupervised clustering + AltBBMM GPR. We also achieve the best accuracy to our knowledge for QM7b-T (0.157kcal/mol) and GDB13-T (0.462kcal/mol/7HA).
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Congratulations to recent graduate James and former postdoc @XZhangChem on their latest collaboration with the Agapie group! pubs.acs.org/doi/abs/10.1021…

Phosphine-Phenoxide Nickel Catalysts for Ethylene/Acrylate Copolymerization: Olefin Coordination...

Abstract. The insertion copolymerization of ethylene and acrylate remains a challenge in polymer synthesis due to decreased activities upon incorporation o

pubs.acs.org
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Congratulations on a great defense today to James Lawniczak on Computational Investigations of Organometallic Catalysis! We wish you all the best!
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Check out the latest collaboration of @SherryLixueC @sunjiace, @sebjrlee and @edeustuas with the McCoy group! pubs.acs.org/doi/abs/10.1021…

Fast Near Ab Initio Potential Energy Surfaces Using Machine Learning

Abstract. A machine-learning based approach for evaluating potential energies for quantum mechanical studies of properties of the ground and excited vibrat

pubs.acs.org
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Check out the latest installment of the MOB-ML work from grad student @sunjiace and recent graduate @SherryLixueC! arxiv.org/abs/2205.15510
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Congratulations to Daniel Jacobson on a great thesis defense today on Reactive Deposition of Brownian Particles! Best of luck in your future endeavors!
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Miller Group Caltech retweeted
Lixue Cheng@SherryLixueC4 May 2022
Please allow me to summarize some achievements of MOB-ML after 2019 here :) (1) MOB features are improved with an updated feature ordering & size-consistency aip.scitation.org/doi/abs/10…. We reach 1kcal/mol accuracy with 70 structures & apply MOB-ML to various challenging systems.

Improved accuracy and transferability of molecular-orbital-based machine learning: Organics,...

Molecular-orbital-based machine learning (MOB-ML) provides a general framework for the prediction of accurate correlation energies at the cost of obtaining mole

pubs.aip.org
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Congratulations on a great thesis defense today, Jorge! @jrosaraices We wish you all the best in your postdoc and beyond!
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Congratulations to recent graduate @SherryLixueC and @sunjiace on their latest paper! arxiv.org/abs/2204.09831
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Check out Dan's latest paper on arxiv on Compact-to-Dendritic Transition in the Reactive Deposition of Brownian Particles! arxiv.org/abs/2204.01173
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Check out postdoc Tomislav's and recent graduate @Xuecheng_1995 's latest paper on Equilibrium–nonequilibrium ring-polymer molecular dynamics for nonlinear spectroscopy! Congrats, guys! aip.scitation.org/doi/full/1…
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Congratulations to grad students @Xuecheng_1995 and @SherryLixueC on their great PhD defenses last week and today! Best of luck in your next projects!
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Best of luck, Tom!
Thomas Miller@tfmiller315 Mar 2022
End of an era! Last day as a professor. Thank you to my extraordinary group and colleagues ⁦@Caltech since 2008⁩. I’ve loved academia but am excited for the opportunity to build something new ⁦@EntosAI⁩.
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Read about our labmate and friend @RomanKorol7's thoughts on the situation in his native Ukraine and what he's doing to help. More info on how to contribute to relief efforts: its.caltech.edu/~rkorol/acti…
Caltech@Caltech5 Mar 2022
Caltech graduate student Roman Korol, a Ukrainian citizen, has found himself hopelessly preoccupied by the war in his homeland. He has found support from the Caltech community in his recent effort to collect humanitarian supplies for his compatriots: caltech.edu/about/news/organ…

Organizing Aid to His Native Ukraine

Caltech graduate student mobilizes effort to support his homeland and offers reflections on the experience at a distance

caltech.edu
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