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This dissertation addresses the growing challenge of air traffic flow management by proposing a simulation-based optimization (SbO) approach for multi-objective runway operations scheduling. The goal is to optimize airport capacity…
Crystal structure prediction (CSP), which aims to predict the three-dimensional atomic arrangement of a crystal from its composition, is central to materials discovery and mechanistic understanding. However, given the composition in a unit…
Capacitated p-median problem (CPMP) is an important variation of facility location problem in which p capacitated medians are economically selected to serve a set of demand vertices so that the total assigned demand to each of the candidate…
The Cluster Expansion (CE) Method encounters significant computational challenges in multicomponent systems due to the computational expense of generating training data through density functional theory (DFT) calculations. This work aims to…
High-entropy alloys (HEAs) have attracted extensive interest due to their exceptional mechanical properties and the vast compositional space for new HEAs. However, understanding their novel physical mechanisms and then using these…
Computer-aided synthesis planning (CASP) algorithms have demonstrated expert-level abilities in planning retrosynthetic routes to molecules of low to moderate complexity. However, current search methods assume the sufficiency of reaching…
Hybrid optimization algorithms have gained popularity as it has become apparent there cannot be a universal optimization strategy which is globally more beneficial than any other. Despite their popularity, hybridization frameworks require…
The conflict between stiffness and toughness is a fundamental problem in engineering materials design. However, the systematic discovery of microstructured composites with optimal stiffness-toughness trade-offs has never been demonstrated,…
ScaleLat (Scale Lattice) is a computer program written in C for performing the atomic structure analysis of multi-phase system or high entropy alloys (HEAs). The program implements an atomic cluster extraction algorithm to obtain all…
Local chemical order (LCO) is a key descriptor linking composition, atomic arrangement, and function in high-entropy alloys (HEAs), yet remains difficult to quantify. This Perspective highlights how X-ray absorption spectroscopy (XAS)…
We introduce a high-performance linear-scaling electronic structure method that employs chromatic superposition states (CSS) as a low-dimensional, high-fidelity representation, which can be orders of magnitude smaller than the full Hilbert…
This paper compares two approaches for investigating the near-surface composition profile that results from surface segregation in the so-called Cantor alloy, an equi-molar alloy of CoCrFeMnNi. One approach consists of atomistic computer…
According to the lambda CDM scenario, galaxies are formed through the hierarchical accretion of building blocks. Our Galaxy is a privileged place to look for the remnants of accretion events through the study of the chemical and kinematic…
In this paper, we intend to formulate a new metaheuristic algorithm, called Cuckoo Search (CS), for solving optimization problems. This algorithm is based on the obligate brood parasitic behaviour of some cuckoo species in combination with…
Designing alloys for additive manufacturing (AM) presents significant opportunities. Still, the chemical composition and processing conditions required for printability (ie., their suitability for fabrication via AM) are challenging to…
Space-filling designs such as scrambled-Hammersley, Latin Hypercube Sampling and Jittered Sampling have been proposed for fully parallel hyperparameter search, and were shown to be more effective than random or grid search. In this paper,…
Many robotics problems, from robot motion planning to object manipulation, can be modeled as mixed-integer convex programs (MICPs). However, state-of-the-art algorithms are still unable to solve MICPs for control problems quickly enough for…
We present a high-throughput, end-to-end pipeline for organic crystal structure prediction (CSP) -- the problem of identifying the stable crystal structures that will form from a given molecule based only on its molecular composition. Our…
In view of the performance limitations of fully-decoupled designs for neural architectures and accelerators, hardware-software co-design has been emerging to fully reap the benefits of flexible design spaces and optimize neural network…
High-Level Synthesis (HLS) tools are widely adopted in FPGA-based domain-specific accelerator design. However, existing tools rely on fixed optimization strategies inherited from software compilations, limiting their effectiveness.…