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Machine Learning for Reaction Performance Prediction in Allylic Substitution Enhanced by Automatic Extraction of a Substrate-Aware Descriptor.
J Chem Inf Model
January 2025
Department of Computer Science and Engineering, and Key Laboratory of Shanghai Education Commission for Intelligent Interaction and Cognitive Engineering, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China.
Despite remarkable advancements in the organic synthesis field facilitated by the use of machine learning (ML) techniques, the prediction of reaction outcomes, including yield estimation, catalyst optimization, and mechanism identification, continues to pose a significant challenge. This challenge arises primarily from the lack of appropriate descriptors capable of retaining crucial molecular information for accurate prediction while also ensuring computational efficiency. This study presents a successful application of ML for predicting the performance of Ir-catalyzed allylic substitution reactions.
View Article and Find Full Text PDFUnraveling the SARS-CoV-2 spike protein long-term effect on neuro-PASC.
Front Cell Neurosci
December 2024
Laboratory of Molecular Neurovirology, Faculty of Health Science, University of Brasília, Brasília, Brazil.
The persistence or emergence of long-term symptoms following resolution of primary SARS-CoV-2 infection is referred to as long COVID or post-acute sequelae of COVID-19 (PASC). PASC predominantly affects the cardiovascular, neurological, respiratory, gastrointestinal, reproductive, and immune systems. Among these, the central nervous system (CNS) is significantly impacted, leading to a spectrum of symptoms, including fatigue, headaches, brain fog, cognitive impairment, anosmia, hypogeusia, neuropsychiatric symptoms, and peripheral neuropathy (neuro-PASC).
View Article and Find Full Text PDFLow-Intensity Blast Exposure Induces Multifaceted Long-Lasting Anxiety-Related Behaviors in Mice.
Neurotrauma Rep
December 2024
Truman VA Hospital Research Service, Columbia, Missouri, USA.
Primary blast exposure is a predominant cause of mild traumatic brain injury (mTBI) among veterans and active-duty military personnel, and affected individuals may develop long-lasting behavioral disturbances that interfere with quality of life. Our prior research with the "Missouri Blast" model demonstrated behavioral changes relevant to deficits in cognitive and affective domains after exposure to low-intensity blast (LIB). In this study, behavioral evaluations were extended to 3 months post-LIB injury using multifaceted conventional and advanced behavioral paradigms.
View Article and Find Full Text PDFAugmenting visual feedback with visualized interaction forces in haptic-assisted virtual-reality teleoperation.
Front Robot AI
December 2024
Department of Cognitive Robotics, Delft University of Technology, Delft, Netherlands.
In recent years, providing additional visual feedback about the interaction forces has been found to offer benefits to haptic-assisted teleoperation. However, there is limited insight into the effects of the design of force feedback-related visual cues and the type of visual display on the performance of teleoperation of robotic arms executing industrial tasks. In this study, we provide new insights into this interaction by extending these findings to the haptic assistance teleoperation of a simulated robotic arm in a virtual environment, in which the haptic assistance is comprised of a set of virtual fixtures.
View Article and Find Full Text PDFHuman-Computer Interaction and Artificial Intelligence: Advancing Care Through Extended Mind Theory.
Cureus
December 2024
Psychology, University of Bath, Bath, GBR.
Artificial intelligence (AI) and mixed reality (MR), within human-computer interaction (HCI), are rapidly redefining areas of healthcare by introducing new approaches to patient care and clinical education. This editorial explores how these technologies, through Extended Mind Theory, enhance mental health treatment and medical training. AI-powered virtual therapists, using natural language processing and predictive analytics, provide accessible, personalized mental health support, allowing for remote and immersive therapy.
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