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Article
Open AccessUnsupervised learning-enabled pulsed infrared thermographic microscopy of subsurface defects in stainless steel
Metallic structures produced with laser powder bed fusion (LPBF) additive manufacturing method (AM) frequently contain microscopic porosity defects, with typical approximate size distribution from one to 100 m...
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Chapter and Conference Paper
Monitoring and Secure Communications for Small Modular Reactors
Autonomous, safe and reliable operations of Small Modular Reactors (SMR), and advanced reactors (AR) in general, emerge as distinct features of innovation flowing into the nuclear energy space. Digitalization ...
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Protocol
Accelerating COVID-19 Drug Discovery with High-Performance Computing
The recent COVID-19 pandemic has served as a timely reminder that the existing drug discovery is a laborious, expensive, and slow process. Never has there been such global demand for a therapeutic treatment to...
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Protocol
High-Throughput Structure-Based Drug Design (HT-SBDD) Using Drug Docking, Fragment Molecular Orbital Calculations, and Molecular Dynamic Techniques
Structure-based drug design (SBDD) is rapidly evolving to be a fundamental tool for faster and more cost-effective methods of lead drug discovery. SBDD aims to offer a computational replacement to traditional ...
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Book
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Article
Open AccessPhysics-informed neural network with transfer learning (TL-PINN) based on domain similarity measure for prediction of nuclear reactor transients
Nuclear reactor safety and efficiency can be enhanced through the development of accurate and fast methods for prediction of reactor transient (RT) states. Physics informed neural networks (PINNs) leverage dee...
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Article
Monitoring accelerated alkali-silica reaction in concrete prisms with petrography and electrical conductivity measurements
Deterioration of concrete due to alkali-silica reaction (ASR) involves a reaction between alkaline ions in the cement pore solution and non-crystalline silica found in many aggregates. Diagnosing and quantifyi...
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Protocol
Fighting COVID-19 with Artificial Intelligence
The development of vaccines for the treatment of COVID-19 is paving the way for new hope. Despite this, the risk of the virus mutating into a vaccine-resistant variant still persists. As a result, the demand o...
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Chapter
Survey of Machine Learning Approaches in Radiation Data Analytics Pertained to Nuclear Security
The increasing concerns over the use of nuclear materials for malevolent purposes (i.e., terrorist attacks) have fueled the interest in develo** technologies that can detect hidden nuclear material before it...
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Protocol
Predicting Residence Time of GPCR Ligands with Machine Learning
Drug-target residence time, the duration of binding at a given protein target, has been shown in some protein families to be more significant for conferring efficacy than binding affinity. To carry out efficie...
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Chapter and Conference Paper
Detection of Defects in Additively Manufactured Metals Using Thermal Tomography
Quality control of additively metallic structures is essential prior to deployment of these structures in a nuclear reactor. We investigate the limits of detection of sub-surface porosity defects in AM stain...
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Chapter
Pharmaceutical Industry—Academia Cooperation
There has been a long history of fruitful cooperation between academia and the pharmaceutical industry, with the primary beneficiary of this interaction being, of course, the public. Since the middle of the la...
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Article
Quality Control of Additively Manufactured Metallic Structures with Machine Learning of Thermography Images
Additive manufacturing (AM) of high-strength metals is currently based on the laser powder bed fusion (LPBF) process, which can introduce internal material flaws, such as pores and anisotropy. Quality control ...
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Article
Detection of Defects in Additively Manufactured Stainless Steel 316L with Compact Infrared Camera and Machine Learning Algorithms
Additive manufacturing (AM) is an emerging method for cost-efficient fabrication of nuclear reactor parts. AM of metallic structures for nuclear energy applications is currently based on the laser powder bed f...
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Article
Monitoring of dielectric permittivity in accelerated alkali-silica reaction concrete with microwave backscattering
Deterioration of concrete due to the alkali–silica reaction (ASR) involves a reaction between alkaline ions in the cement pore solution and non-crystalline silica found in many aggregates. The product of react...
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Protocol
Characterizing Rhodopsin-Arrestin Interactions with the Fragment Molecular Orbital (FMO) Method
Arrestin binding to G protein-coupled receptors (GPCRs) plays a vital role in receptor signaling. Recently, the crystal structure of rhodopsin bound to activated visual arrestin was resolved using XFEL (X-ray ...
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Protocol
Analyzing GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method
G-protein-coupled receptors (GPCRs) have enormous physiological and biomedical importance, and therefore it is not surprising that they are the targets of many prescribed drugs. Further progress in GPCR drug d...
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Protocol
Guiding Medicinal Chemistry with Fragment Molecular Orbital (FMO) Method
The understanding of binding interactions between a protein and a small molecule plays a key role in the rationalization of potency and selectivity and in design of new ideas. However, even when a target of in...
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Protocol
Accurate Scoring in Seconds with the Fragment Molecular Orbital and Density-Functional Tight-Binding Methods
The accurate evaluation of receptor-ligand interactions is an essential part of rational drug design. While quantum mechanical (QM) methods have been a promising means by which to achieve this, traditional QM ...
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Protocol
Conformational Searching with Quantum Mechanics
Estimating the range of three-dimensional structures (conformations) that are available to a molecule is a key component of computer-aided drug design. Quantum mechanical simulation offers improved accuracy ov...
