May 2023 Publications

June 6, 2023

Curvature induced unjamming? Generative data augmentation? Machine-learning accelerated molecular dynamics? This month's selection of publications featuring research using the MGHPCC.

Chhetri, M., Wan, M., Jin, Z. et al. (2023), Dual-site catalysts featuring platinum-group-metal atoms on copper shapes boost hydrocarbon formations in electrocatalytic CO2 reduction, Nat. Commun., doi: 10.1038/s41467-023-38777-y 

De Marzio, Margherita et al (2023), Epithelial layer fluidization by curvature-induced unjamming, arXiv: 2305.12667 []

Deng, Jiahua and Qiang Cui (2023), Second-Shell Residues Contribute to Catalysis by Predominately Preorganizing the Apo State in PafA, J. Am. Chem. Soc., doi: 10.1021/jacs.3c02423 

Du, Xiaochen et al (2023), Machine-learning-accelerated simulations enable heuristic-free surface reconstruction, arXiv: 2305.07251 [cond-mat.mtrl-sci]  

Ferri, P., Li, C., Schwalbe-Koda, D. et al. (2023), Approaching enzymatic catalysis with zeolites or how to select one reaction mechanism competing with others, Nat. Commun.,  doi: 10.1038/s41467-023-38544-z 

Guo, Zhen et al (2023), Dr. LLaMA: Improving Small Language Models on PubMedQA via Generative Data Augmentation, arXiv: 2305.07804.pdf [cs.CL] 

Kumar, Aman and Noah Van Dam (2023), Study of Injector Geometry and Parcel Injection Location on Spray Simulation of the Engine Combustion Network Spray G Injector, J. Eng. Gas Turbines Power, doi: 10.1115/1.4062414 

Lozano-Durán, Adrián  and H. Jane Bae (2023), Machine learning building-block-flow wall model for large-eddy simulation, J. Fluid Mech., doi:10.1017/jfm.2023.331 

Mansouri, Masoud et al (2023), Introduction of localized spin-state transitions in the optical absorption spectrum of Cr-doped GaN, Phys. Rev. B, doi: 10.1103/PhysRevB.107.184103 

Millan, Reisel et al (2023), Effect of framework composition and NH3 on the diffusion of Cu+ in Cu-CHA catalysts predicted by machine-learning accelerated molecular dynamics, arXiv: 2305.12896 [physics.chem-ph]  

Mondal, Sayantan and Qiang Cui (2023), Coacervation-Induced Remodeling of Nanovesicles, J. Phys. Chem. Lett., doi: 10.1021/acs.jpclett.3c00705

Na, Liangyuan et al (2023), Patient Outcome Predictions Improve Operations at a Large Hospital Network, arXiv: 2305.15629 [cs.LG] 

Nabizadehmashhadtoroghi, Mohammad (2023), Physics of Rate Dependent Stress Response in Colloidal Gels Under Flow, Northeastern University ProQuest Dissertations Publishing, 30318208

Nocera, Alberto and Adrian Feiguin (2023), Auger spectroscopy beyond the ultra-short core-hole relaxation time approximation, arXiv: 2304.15001 [cond-mat.str-el]  

Peng, Jiayu et al (2023), Data-Driven, Physics-Informed Descriptors of Cation Ordering in Multicomponent Oxides, arXiv: 2305.01806 [cond-mat.mtrl-sci]   

Pussi, Katariina et al (2023), Atomic Structure of Mn-Doped CoFe2O4 Nanoparticles for Metal–Air Battery Applications, Condens. Matter, doi: 10.3390/condmat8020049 

Shao, Sen et al (2023), Intertwining of Magnetism and Charge Ordering in Kagome FeGe, ACS Nano, doi: 10.1021/acsnano.3c00229 

Shum Yu-Rong et al (2023), Equilibration of Topological Defects at the Deconfined Quantum Critical Point, arXiv: 2305.04771 [cond-mat.str-el]  

Shuman, Daniela et al (2023), “Can Mobility of Care Be Identified From Transit Fare Card Data? A Case Study In Washington D.C.” Findings, doi: 10.32866/001c.75352

Siemenn, A.E. et al. (2023), Fast Bayesian optimization of Needle-in-a-Haystack problems using zooming memory-based initialization (ZoMBI), npj Comput Mater, doi: 10.1038/s41524-023-01048-x 

Tepliakov, Nikita V. et al (2023), Dirac half-semimetallicity and antiferromagnetism in graphene nanoribbon/hexagonal boron nitride heterojunctions, arXiv: 2305.15214 [cond-mat.mtrl-sci] 

Wright, Benjamin et al (2023), SketchOGD: Memory-Efficient Continual Learning, arXiv: 2305.16424 [cs.LG] 

Wu, Xinyi et al (2023), Demystifying Oversmoothing in Attention-Based Graph Neural Networks, arXiv: 2305.16102 [cs.LG] 

Yang, Yiyue (2023), Real-Time Air Quality Forecasting with WRF/Chem-MADRID over Southeastern U.S, Northeastern University ProQuest Dissertations Publishing, 30425792

Zheng, Yuanchao  et al (2023), A novel principal component based method for identifying differentially methylated regions in Illumina Infinium MethylationEPIC BeadChip data, Epigenetics, doi: 10.1080/15592294.2023.2207959 

Do you have news about research using computing resources at the MGHPCC? If you have an interesting project that you want to tell people about or a paper you would like listed, contact


MGHPCC Publications

Research projects

Dusty With a Chance of Star Formation
Checking the Medicine Cabinet to Interrupt COVID-19 at the Molecular Level
Not Too Hot, Not Too Cold But Still, Is It Just Right?​
Smashing Discoveries​
Microbiome Pattern Hunting
Modeling the Air we Breathe
Exploring Phytoplankton Diversity
The Computer Will See You Now
Computing the Toll of Trapped Diamondback Terrapins
Edging Towards a Greener Future
Physics-driven Drug Discovery
Modeling Plasma-Surface Interactions
Sensing Subduction Zones
Neural Networks & Earthquakes
Small Stars, Smaller Planets, Big Computing
Data Visualization using Climate Reanalyzer
Getting to Grips with Glassy Materials
Modeling Molecular Engines
Forest Mapping: When the Budworms come to Dinner
Exploring Thermoelectric Behavior at the Nanoscale
The Trickiness of Talking to Computers
A Genomic Take on Geobiology
From Grass to Gas
Teaching Computers to Identify Odors
From Games to Brains
The Trouble with Turbulence
A New Twist
A Little Bit of This... A Little Bit of That..
Looking Like an Alien!
Locking Up Computing
Modeling Supernovae
Sound Solution
Lessons in a Virtual Test Tube​
Crack Computing
Automated Real-time Medical Imaging Analysis
Towards a Smarter Greener Grid
Heading Off Head Blight
Organic Light-Harvesting Antennae
Art and AI
Excited by Photons
Tapping into an Ocean of Data
Computing Global Change
Star Power
Engineering the Human Microbiome
Computing Social Capital
Computers Diagnosing Disease
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