189 citations · 519 across the 10 of their papers we have counts for
11 papers
TimeSliver : Symbolic-Linear Decomposition for Explainable Time Series Classification
Akash Pandey, Payal Mohapatra, Wei Chen +2
Identifying the extent to which every temporal segment influences a model's predictions is essential for explaining model decisions and increasing transparency. While post-hoc expl…
Membrane Charge Effects on Solute Transport in Polyamide Membranes
Suwei Liu, Zi Hao Foo, John H. Lienhard +2
Polyamide membranes, such as nanofiltration (NF) and reverse osmosis (RO) membranes, are widely used for water desalination and purification. However, the mechanisms of solute tran…
COLOR: A compositional linear operation-based representation of protein sequences for identification of monomer contributions to properties
Akash Pandey, Wei Chen, Sinan Keten
The properties of biological materials like proteins and nucleic acids are largely determined by their primary sequence. While certain segments in the sequence strongly influence s…
Implicit Chain Particle Model for Polymer Grafted Nanoparticles
Zhenghao Wu, Subhadeep Pal, Sinan Keten
Matrix-free nanocomposites made from polymer grafted nanoparticles (PGN) represent a paradigm shift in materials science because they greatly improve nanoparticle dispersion and of…
Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations
Xiang Fu, Zhenghao Wu, Wujie Wang +4
Molecular dynamics (MD) simulation techniques are widely used for various natural science applications. Increasingly, machine learning (ML) force field (FF) models begin to replace…
A new approach for extracting information from protein dynamics
Jenny Liu, Sinan Keten, Luis A. N. Amaral
Increased ability to predict protein structures is moving research focus towards understanding protein dynamics. A promising approach is to represent protein dynamics through netwo…
Systematic Coarse-graining of Epoxy Resins with Machine Learning-Informed Energy Renormalization
Andrea Giuntoli, Nitin K. Hansoge, Anton van Beek +3
A persistent challenge in predictive molecular modeling of thermoset polymers is to capture the effects of chemical composition and degree of crosslinking (DC) on dynamical and mec…
Star topology increases ballistic resistance in thin polymer films
Andrea Giuntoli, Nitin K. Hansoge, Sinan Keten
Polymeric films with greater impact and ballistic resistance are highly desired for numerous applications, but molecular configurations that best address this need remain subject t…
Rejection mechanisms for contaminants in polymeric reverse osmosis membranes
Meng Shen, Sinan Keten, Richard M. Lueptow
Despite the success of reverse osmosis (RO) for water purification, the molecular-level physico-chemical processes of contaminant rejection are not well understood. Here we carry o…
Dynamics of water and solute transport in polymeric reverse osmosis membranes via molecular dynamics simulations
Meng Shen, Sinan Keten, Richard M. Lueptow
The Angstrom-scale transport characteristics of water and six different solutes, methanol, ethanol, 2-propanol, urea, Na+, and Cl-, were studied for a polyamide reverse osmosis (RO…
El Farol Revisited
Hilmi Lus, Cevat Onur Aydin, Sinan Keten +2
This article is concerned with the global behavior of agents in the El Farol bar problem. In particular, we discuss the global attendance in terms of its mean and variance, and sho…