Results 221 to 230 of about 9,437,008 (290)

Alert-Driven Active Defense for IoT-Enabled CBTC Systems Using Bayesian Hypergame Modeling and Hierarchical Reinforcement Learning. [PDF]

Sensors (Basel)
Zhao J, Li Q, Cao Z, He Z, Zhao X, Sheng Z, Wang Y.   +6 more
europepmc   +1 more source

Large‐Scale Machine Learning to Screen for Small‐Molecule Senolytics

Advanced Intelligent Discovery, EarlyView.
A consistent workflow underpins all experiments in this study. A dedicated model‐selection dataset first identifies optimal hyperparameters for each algorithm. Models are then trained and rigorously evaluated on independent sets of molecules using the senolytic ratio SR. Comprehensive hyperparameter exploration across SMILES representations, task types,
Alexis Dougha, Jesus Gil, Pedro J. Ballester   +2 more
wiley   +1 more source

Transfer learning for reaction optimisation: overview of its applications and limits. [PDF]

Chem Sci
Senthil Vel A, Llobet M, Mabit T, Felpin FX.   +3 more
europepmc   +1 more source

Accelerating Discovery of Organic Molecular Crystals via Materials Informatics and Autonomous Experiments

Advanced Intelligent Discovery, EarlyView.
Materials informatics and autonomous experimentation are transforming the discovery of organic molecular crystals. This review presents an integrated molecule–crystal–function–optimization workflow combining machine learning, crystal structure prediction, and Bayesian optimization with robotic platforms.
Takuya Taniguchi, Kazuki Ishizaki, Ryo Fukasawa   +2 more
wiley   +1 more source

BaGGLS: a Bayesian shrinkage framework for interpretable modeling of interactions in high-dimensional biological data. [PDF]

Bioinformatics
Lemanczyk MS, Kock L, Schlimme J, Klein N, Renard BY.   +4 more
europepmc   +1 more source

Generative and Experimental Validation of High Refractive Index Polymers via Domain Knowledge Approach with Small Data

Advanced Intelligent Discovery, EarlyView.
This research demonstrates that the combination of domain knowledge–based multiple regression, multi‐objective Bayesian optimization, and generative models is a suitable prediction tool for candidates of high refractive index polymers, even with the constraints in the model trained on limited data. The experimental validation can reproduce the proposed
Takuya Yokoo, Seigo Watanabe, Hana Matsunaga, Kenichi Oyaizu   +3 more
wiley   +1 more source

Semi-analytical hierarchical Bayesian inference of nonlinear model structure in stochastic dynamics: Applied to compartmental models of infectious diseases. [PDF]

PLoS One
Robinson B, Bisaillon P, Sandhu R, Khalil M, Edwards JD, Kendzerska T, Walker T, Mills S, Pettit C, Poirel D, Sarkar A.   +10 more
europepmc   +1 more source

Artificial Intelligence‐Driven Network Pharmacology: A Methodological Paradigm Shift Bridging Traditional Wisdom and Modern Science

Advanced Intelligent Discovery, EarlyView.
Artificial intelligence is redefining network pharmacology (NP). By integrating knowledge graph engineering, geometric deep learning, multiomics anchoring, and generative reasoning, AI‐driven NP (AI‐NP) transforms static target mapping into dynamic, predictive modeling.
Cong Wang, Sile Hu, Rigahai Ji, Riguna A, Siqige Hao, Ma Zhuo, Yi‐Hung Chen, Bisihalatu Hu, Ulana Bai, Xigui Hada   +9 more
wiley   +1 more source

A data-driven evaluation of optimization techniques in cell culture media. [PDF]

Bioinformatics
Parsaee A, Stahn M, Amirvaresi A, Ovissipour R, Staszak D.   +4 more
europepmc   +1 more source

Crystal Structure Prediction of Inorganic Materials: A Benchmark and Modern Evaluation

Advanced Intelligent Discovery, EarlyView.
Predicting a crystal’s structure from composition alone is a long‐standing challenge in materials discovery. The CSP180 benchmark of 180 inorganic crystals evaluates thirteen crystal structure prediction algorithms requiring no density functional theory (DFT) against DFT‐based baselines across twelve metrics.
Lai Wei, Sadman Sadeed Omee, Rongzhi Dong, Nihang Fu, Yuqi Song, Edirisuriya M. Dilanga Siriwardane, Meiling Xu, Ming Hu, Chris Wolverton, Jianjun Hu   +9 more
wiley   +1 more source