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Accurate Enthalpies of Formation for Bioactive Compounds from High-Level Ab Initio Calculations with Detailed Conformational Treatment: A Case of Cannabinoids.
J Chem Theory Comput
January 2025
Thermodynamics Research Center, National Institute of Standards and Technology, Boulder, Colorado 80305-3337, United States.
Our recently developed approach based on the local coupled-cluster with single, double, and perturbative triple excitation [LCCSD(T)] model gives very efficient means to compute the ideal-gas enthalpies of formation. The expanded uncertainty (95% confidence) of the method is about 3 kJ·mol for medium-sized compounds, comparable to typical experimental measurements. Larger compounds of interest often exhibit many conformations that can significantly differ in intramolecular interactions.
View Article and Find Full Text PDFBiomarkers.
Alzheimers Dement
December 2024
Pacific Brain Health Center, Pacific Neuroscience Institute and Foundation, Santa Monica, CA, USA.
Background: AD-NeuroScore is a validated metric that summarizes Alzheimer's disease (AD)-specific atrophy and can detect AD early, benchmark disease severity, predict and monitor AD progression, and can aid in testing the efficacy of therapeutic interventions using a single number (Kress, 2023). It meets criteria for translatability by using clinically available regional brain volumes as input (Ahdidan, 2015; Cavedo, 2022) and having patient and model-level interpretability (Pinto, 2022). Also, features can be reviewed by a neuroradiologist (Larson, 2019).
View Article and Find Full Text PDFLearning with noisy labels via clean aware sharpness aware minimization.
Sci Rep
January 2025
School of Mechanical, Electrical, and Information Engineering, Putian University, Putian, 351100, China.
Noise label learning has attracted considerable attention owing to its ability to leverage large amounts of inexpensive and imprecise data. Sharpness aware minimization (SAM) has shown effective improvements in the generalization performance in the presence of noisy labels by introducing adversarial weight perturbations in the model parameter space. However, our experimental observations have shown that the SAM generalization bottleneck primarily stems from the difficulty of finding the correct adversarial perturbation amidst the noisy data.
View Article and Find Full Text PDFVCSAP: Online reinforcement learning exploration method based on visitation count of state-action pairs.
Neural Netw
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Key Laboratory of Symbolic Computation and Knowledge Engineering (Jilin University), Changchun 130012, China; College of Computer Science and Technology, Jilin University, Changchun 130012, China; College of Software, Jilin University, Changchun 130012, China. Electronic address:
In the domain of online reinforcement learning, strategies that leverage inherent rewards for exploration tend to achieve commendable outcomes within contexts characterized by deceptive or sparse rewards. Counting through the visitation of states is an efficient count-based exploration method to get the proper intrinsic reward. However, only the novelty of the states encountered by the agent is considered in this exploration method, resulting in the over-exploration of a certain state-action pair and falling into a locally optimal solution.
View Article and Find Full Text PDFFree-space optical spiking neural network.
PLoS One
January 2025
Department of Computer Engineering, Sharif University of Technology, Tehran, Iran.
Neuromorphic engineering has emerged as a promising avenue for developing brain-inspired computational systems. However, conventional electronic AI-based processors often encounter challenges related to processing speed and thermal dissipation. As an alternative, optical implementations of such processors have been proposed, capitalizing on the intrinsic information-processing capabilities of light.
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