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This study aims to develop surrogate models for accelerating decision making processes associated with carbon capture and storage (CCS) technologies. Selection of sub-surface $CO_2$ storage sites often necessitates expensive and involved…
The reproducibility of computational pipelines is an expectation in biomedical science, particularly in critical domains like human health. In this context, reporting next generation genome sequencing methods used in precision medicine…
Quantum Computers offer an intriguing challenge in modern Computer Science. With the inevitable physical limitations to Moore's Law, quantum hardware provides avenues to solve grander problems faster by utilizing Quantum Mechanical…
Quantum-based molecular dynamics (QMD) is a highly accurate and transferable method for material science simulations. However, the time scales and system sizes accessible to QMD are typically limited to picoseconds and a few hundred atoms.…
We introduce the atomic valence active space (AVAS), a simple and well-defined automated technique for constructing active orbital spaces for use in multi-configuration and multireference (MR) electronic structure calculations. Concretely,…
The emerging hybrid DRAM-NVM architecture is challenging the existing memory management mechanism in operating system. In this paper, we introduce memos, which can schedule memory resources over the entire memory hierarchy including cache,…
We propose a novel resource-efficient over-the-air(OTA) computation framework to address the huge fronthaul computational and control overhead requirements in cell-free massive multiple-input multiple-output (MIMO) networks. We show that…
Quantum algorithms require accurate representations of electronic states on a quantum device, yet the approximation of electronic wave functions for strongly correlated systems remains a profound theoretical challenge, with existing methods…
This study presents a methodology for surrogate optimization of cyclic adsorption processes, focusing on enhancing Pressure Swing Adsorption units for carbon dioxide ($CO_{2}$) capture. We developed and implemented a multiple-input,…
Researchers across the globe are seeking to rapidly repurpose existing drugs or discover new drugs to counter the the novel coronavirus disease (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). One promising…
Sparse recovery algorithms are of utmost importance for estimation processes in wireless communications. However, communication systems such as massive multiple input multiple output (MIMO) systems are rapidly growing in dimension, which…
Spin-crossover (SCO) metal-organic frameworks (MOFs) hold great promise for sensing, spintronics, and gas-related applications, however, only a small number of SCO-active examples are known among the thousands of MOFs already synthesized.…
Real-world black-box optimization often involves time-consuming or costly experiments and simulations. Multi-fidelity optimization (MFO) stands out as a cost-effective strategy that balances high-fidelity accuracy with computational…
Multiple-input multiple-output (MIMO) systems play an essential role in direction-of-arrival (DOA) estimation. A large number of antennas used in a MIMO system imposes a huge complexity burden on the popular DOA estimation algorithms, such…
Quantum computers with Kerr-nonlinear parametric oscillators (KPOs) have recently been proposed by the author and others. Quantum computation using KPOs is based on quantum adiabatic bifurcations of the KPOs, which lead to quantum…
Recently, the dynamics simulation of light-harvesting complexes as an open quantum system, in the weak and strong coupling regimes, has received much attention. In this paper, we investigate a digital quantum simulation approach of the…
The use of approximation is fundamental in computational science. Almost all computational methods adopt approximations in some form in order to obtain a favourable cost/accuracy trade-off and there are usually many approximations that…
We introduce a general purpose algorithm for rapidly computing certain types of oscillatory integrals which frequently arise in problems connected to wave propagation and general hyperbolic equations. The problem is to evaluate numerically…
Metal-organic framework (MOF) databases have grown rapidly through experimental deposition and large-scale literature extraction, but recent analyses show that nearly half of their entries contain substantial structural errors. These…
Covalent organic frameworks (COFs) are promising adsorbents for gas adsorption and separation, while identifying the optimal structures among their vast design space requires efficient high-throughput screening. Conventional…