Results 211 to 220 of about 835,518 (294)

On statistical analysis of topological indices and heat of formation for titanium diboride network. [PDF]

Sci Rep
Ismail R, Saher R, Hanif MF, Hanif MF, Siddiqui MK, Fufa SA.   +5 more
europepmc   +1 more source

Harnessing Machine Learning to Understand and Design Disordered Solids

Advanced Intelligent Discovery, EarlyView.
This review maps the dynamic evolution of machine learning in disordered solids, from structural representations to generative modeling. It explores how deep learning and model explainability transform property prediction into profound physical insight.
Muchen Wang, Yue Fan
wiley   +1 more source

DFT based structural modeling of chemotherapy drugs via topological indices and curvilinear regression. [PDF]

Sci Rep
Saeed F, Idrees N, Imran M.
europepmc   +1 more source

AI‐Driven Cancer Multi‐Omics: A Review From the Data Pipeline Perspective

Advanced Intelligent Discovery, EarlyView.
The exponential growth of cancer multi‐omics data brings opportunities and challenges for precision oncology. This review systematically examines AI's role in addressing these challenges, covering generative models, integration architectures, Explainable AI for clinical trust, clinical applications, and key directions for clinical translation.
Shilong Liu, Shunxiang Li, Kun Qian
wiley   +1 more source

Predicting flavonoid physicochemical properties using topological indices and regression modeling. [PDF]

Sci Rep
Li H, Yousaf S, Shahzadi K, Ibrahim SMM, Aslam A, Zhang G, Tola KA.   +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

Optimizing wireless sensor networks using fuzzy triangular snake graph models and fuzzy topological indices. [PDF]

Sci Rep
Hashem AF, Liaqat S, Mufti ZS, Hanif MF.
europepmc   +1 more source

MolMiner: Toward Controllable, Three‐Dimensional‐Aware, Fragment‐Based Molecular Design

Advanced Intelligent Discovery, EarlyView.
MolMiner is a fragment‐based, geometry‐aware, and order‐agnostic generative model for molecular design with strong inductive biases. Using symmetry‐aware fragment assembly, dynamic three‐dimensional geometry, and multi‐property conditioning, MolMiner enables interpretable and controllable molecular generation.
Raul Ortega‐Ochoa, Tejs Vegge, Jes Frellsen   +2 more
wiley   +1 more source

Predicting bone cancer drugs properties through topological indices and machine learning. [PDF]

Sci Rep
Ahmed WE, Hanif MF, Alzahrani E, Fiidow OA.   +3 more
europepmc   +1 more source

A NEAT Approach to Evolving Neural‐Network‐Based Optimization of Chiral Photonic Metasurfaces: Application of a NeuroEvolution‐of‐Augmenting‐Topologies Pipeline

Advanced Intelligent Systems, EarlyView.
Neuro‐evolution can boost machine‐learning optimization of chiral metasurfaces. By integrating the NEAT algorithm into a deep‐learning framework, we enable the efficient design of visible‐spectrum chiroptical responses. NEAT autonomously evolves neural‐network architectures and weights, reducing manual tuning.
Davide Filippozzi, Arash Rahimi‐Iman
wiley   +1 more source