Menu

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 [physics.bio-ph]

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 

Links

MGHPCC Publications

Research projects

A Future of Unmanned Aerial Vehicles
Yale Budget Lab
Volcanic Eruptions Impact on Stratospheric Chemistry & Ozone
Towards a Whole Brain Cellular Atlas
Tornado Path Detection
The Kempner Institute - Unlocking Intelligence
The Institute for Experiential AI
Taming the Energy Appetite of AI Models
Surface Behavior
Studying Highly Efficient Biological Solar Energy Systems
Software for Unreliable Quantum Computers
Simulating Large Biomolecular Assemblies
SEQer - Sequence Evaluation in Realtime
Revolutionizing Materials Design with Computational Modeling
Remote Sensing of Earth Systems
Quantum Computing in Renewable Energy Development
Pulling Back the Quantum Curtain on ‘Weyl Fermions’
New Insights on Binary Black Holes
NeuraChip
Network Attached FPGAs in the OCT
Monte Carlo eXtreme (MCX) - a Physically-Accurate Photon Simulator
Modeling Hydrogels and Elastomers
Modeling Breast Cancer Spread
Impact of Marine Heatwaves on Coral Diversity
IceCube: Hunting Neutrinos
Genome Forecasting
Global Consequences of Warming-Induced Arctic River Changes
Exact Gravitational Lensing by Rotating Black Holes
Evolution of Viral Infectious Disease
Evaluating Health Benefits of Stricter US Air Quality Standards
Ephemeral Stream Water Contributions to US Drainage Networks
Energy Transport and Ultrafast Spectroscopy Lab
Electron Heating in Kinetic-Alfvén-Wave Turbulence
Discovering Evolution’s Master Switches
Dexterous Robotic Hands
Developing Advanced Materials for a Sustainable Energy Future
Detecting Protein Concentrations in Assays
Denser Environments Cultivate Larger Galaxies
Deciphering Alzheimer's Disease
Dancing Frog Genomes
Cyber-Physical Communication Network Security
Asteroid Data Mining
Analyzing the Gut Microbiome
Adaptive Deep Learning Systems Towards Edge Intelligence
Accelerating Rendering Power
ACAS X: A Family of Next-Generation Collision Avoidance Systems
Neurocognition at the Wu Tsai Institute, Yale
Computational Modeling of Biological Systems
Computational Molecular Ecology
Social Capital and Economic Mobility
Building for Floods
Better Pathogen Targeting
Tracking Environmental Health Risks
AI for Cancer Diagnosis
Microplastic-Free by Design
Supporting Data-intensive Social Science
Sailing the Symbiosis Seascape
Wrangle Range Modeling
Shining a Light on Dark Matter
Grid Responsive Data Centers
Multifunctional 3D-Printed Materials
AI Pareidolia
Computing Hidden Health Threats from Heat
Staving off the Banana Apocalypse
CRISPR Mice, Smarter Science
Naval and Ocean Renewable Energy Hydrodynamics
AI That Speaks Human About Health
A Safer Way to See Inside Cells
How Monkeys - and Machines - See in 3D
FlowER: AI for Predicting Chemical Reactions
Bone Ratios and Big Data
Supercomputers Reveal Ancient Atmospheric Battle
All Research Projects

Collaborative projects

ALL Collaborative PROJECTS

Outreach & Education Projects

See ALL Scholarships
100 Bigelow Street, Holyoke, MA 01040