Results 121 to 130 of about 53,196 (246)

Accelerating Primary Screening of USP8 Inhibitors from Drug Repurposing Databases with Tree‐Based Machine Learning

Advanced Intelligent Discovery, EarlyView.
This study introduces a tree‐based machine learning approach to accelerate USP8 inhibitor discovery. The best‐performing model identified 100 high‐confidence repurposable compounds, half already approved or in clinical trials, and uncovered novel scaffolds not previously studied. These findings offer a solid foundation for rapid experimental follow‐up,
Yik Kwong Ng, Sharon Ai Er Lam, Wei Chun Lim, Hannah Hui Min Toh, Shi Jun Ang   +4 more
wiley   +1 more source

Multi-GPU-Enabled Hybrid Quantum-Classical Workflow in Quantum-HPC Middleware: Applications in Quantum Simulations [PDF]

Kuan‐Cheng Chen, Xiaoren Li, Xiaotian Xu, Yun-Yuan Wang, Chen-Yu Liu   +4 more
openalex   +1 more source

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Advanced Intelligent Discovery, EarlyView.
The authors evaluated six machine‐learned interatomic potentials for simulating threshold displacement energies and tritium diffusion in LiAlO2 essential for tritium production. Trained on the same density functional theory data and benchmarked against traditional models for accuracy, stability, displacement energies, and cost, Moment Tensor Potential ...
Ankit Roy, Ram Devanathan, Sarah Allec, Giridhar Nandipati, Andrew M. Casella, David J. Senor, Duane D. Johnson, Ganesh Balasubramanian, Ayoub Soulami   +8 more
wiley   +1 more source

Support‐Induced Interfacial Effects Steer Methanol Selectivity in CO2 Electroreduction by Immobilized Cobalt Phthalocyanine

Angewandte Chemie, EarlyView.
Immobilizing CoPc on a carbon support switches its CO2 reduction selectivity from CO to CH3OH. Multiscale simulations reveal that the support actively modulates the catalytic environment by inducing desolvation of bottom layer of CoPc, which lowers the protonation barrier while leaving CO desorption nearly unaffected.
Ke Ye, Min Hu, Guozhen Zhang, Mårten S. G. Ahlquist   +3 more
wiley   +2 more sources

Solving Data Overlapping Problem Using A Class‐Separable Extreme Learning Machine Auto‐Encoder

Advanced Intelligent Systems, Volume 7, Issue 3, March 2025.
The overlapping and imbalanced data in classification present key challenges. Class‐separable extreme learning machine auto‐encoding (CS‐ELM‐AE) is proposed, which is an enhancement of ELM‐AE that better handles overlapping data by clustering points from the same class together. Applying oversampling addresses imbalanced data.
Ekkarat Boonchieng, Wanchaloem Nadda
wiley   +1 more source

Polymerase Chain Reaction. Perturbation Theory and Machine Learning Artificial Intelligence‐Experimental Microbiome Analysis: Applications to Ancient DNA and Tree Soil Metagenomics Cases of Study

Advanced Intelligent Systems, EarlyView.
The polymerase chain reaction (PCR).Perturbation Theory and Machine Learning framework integrates perturbation theory and machine learning to classify genetic sequences, distinguishing ancient DNA from modern controls and predicting tree health from soil metagenomic data.
Jose L. Rodriguez, Estefania Ascencio, Jose M. Ageitos, Lucia Feijoo, Shan He, Amirreza Daghighi, Gerardo M. Casanola‐Martin, Cristian R. Munteanu, Santiago Rodriguez Yañez, Alejandro Pazos, Harbil Bediaga, Brenda Durand Ordiales, Raquel Esteban, Ana‐Maria Heres, Jorge Curiel Yuste, Lur Epelde, Bakhtiyor Rasulev, Tomas Gonzalez, Sonia Arrasate, Humberto González‐Diaz   +19 more
wiley   +1 more source

Metal‐Mediated Nitrogen Doping of Carbon Supports Boosts Hydrogen Production from Ammonia

Angewandte Chemie, EarlyView.
A virtuous catalytic cycle is established as the carbon support simultaneously tunes electron density and stores atomic nitrogen formed via Ru–N species during ammonia decomposition, resulting in self‐enhancing catalysis. Abstract Ammonia is an attractive hydrogen carrier, yet its practical use is limited by the need for efficient catalytic ...
Thomas J. Liddy, Benjamin J. Young, Emerson C. Kohlrausch, Andreas Weilhard, Gazi N. Aliev, Yifan Chen, Manfred E. Schuster, Mohsen Danaie, Luke L. Keenan, Donato Decarolis, Diego Gianolio, Siqi Wang, Mingming Zhu, Graham J. Hutchings, David M. Grant, Wolfgang Theis, Tien‐Lin Lee, David A. Duncan, Alberto Roldan, Andrei N. Khlobystov, Jesum Alves Fernandes   +20 more
wiley   +2 more sources

gnSPADE: Incorporating Gene Network Structures Enhances Reference‐Free Deconvolution in Spatial Transcriptomics

Advanced Intelligent Systems, EarlyView.
gnSPADE integrates gene‐network structures into a probabilistic topic modeling framework to achieve reference‐free cell‐type deconvolution in spatial transcriptomics. By embedding gene connectivity within the generative process, gnSPADE enhances biological interpretability and accuracy across simulated and real datasets, revealing spatial organization ...
Aoqi Xie, Yuehua Cui
wiley   +1 more source

Tunable Drug Release from 3D-Printed Bilayer Tablets: Combining Hot-Melt Extrusion and Fused Deposition Modeling. [PDF]

Polymers (Basel)
Lee S, Song ES, Lee E, Kwon G, Kim DW.
europepmc   +1 more source

Combining Congested-Flow Isolation and Injection Throttling in HPC Interconnection Networks

, 2011
Jesús Escudero‐Sahuquillo, Ernst Gunnar Gran, Pedro J. García, José Flich, Tor Skeie, Olav Lysne, Francisco J. Quiles, J. Duato   +7 more
openalex   +2 more sources