Results 171 to 180 of about 169,559 (249)

Integrating Automated Electrochemistry and High‐Throughput Characterization with Machine Learning to Explore Si─Ge─Sn Thin‐Film Lithium Battery Anodes

Advanced Energy Materials, Volume 15, Issue 11, March 18, 2025.
A closed‐loop, data‐driven approach facilitates the exploration of high‐performance Si─Ge─Sn alloys as promising fast‐charging battery anodes. Autonomous electrochemical experimentation using a scanning droplet cell is combined with real‐time optimization to efficiently navigate composition space.
Alexey Sanin, Jackson K. Flowers, Tobias H. Piotrowiak, Frederic Felsen, Leon Merker, Alfred Ludwig, Dominic Bresser, Helge Sören Stein   +7 more
wiley   +1 more source

The pucke.rs toolkit to facilitate sampling the conformational space of biomolecular monomers. [PDF]

J Cheminform
Rihon J, Reynders S, Bernardes Pinheiro V, Lescrinier E.   +3 more
europepmc   +1 more source

Explainable Artificial Intelligence Driven Methodology for Accelerated Research of Complex Systems: Case Study of Thin‐Film Photovoltaic Kesterite‐Based Technology

Advanced Energy Materials, EarlyView.
This work presents an explainable artificial intelligence (XAI) methodology to accelerate research in complex systems. It integrates holistic characterization with AI‐driven data analysis and sensitivity study to uncover the physicochemical origins of performance limitations and reproducibility issues.
Jon Garí‐Galíndez, Robert Fonoll‐Rubio, Jacob Andrade‐Arvizu, Wolfram Witte, Alejandro Perez‐Rodriguez, Stefan Paetel, Pedro Vidal‐Fuentes, Maxim Guc, Victor Izquierdo‐Roca   +8 more
wiley   +1 more source

Protocol for predicting the single-cell network-based gene activity landscape during human B cell development. [PDF]

STAR Protoc
Huang X, Hou X, Li Y, Yang JJ, Yu J.
europepmc   +1 more source

Artificial Intelligence‐Guided Total Mesorectal Excision: Development of a Deep Learning Model to Identify the Pelvic Fascial Plane Anatomy

Annals of Gastroenterological Surgery, EarlyView.
AI‐based segmentation of fascial planes during total mesorectal excision. Ground truth and predicted boundaries are compared for mesorectal fascia (blue), parietal pelvic fascia (red), and the holy plane (white). ABSTRACT Aim Total mesorectal excision entails dissection of the “holy plane” without damaging the mesorectal and parietal pelvic fasciae. We
Yuta Suzuki, Daichi Kitaguchi, Norihito Kosugi, Hiro Hasegawa, Nobuyoshi Takeshita, Yusuke Kinugasa, Masaaki Ito   +6 more
wiley   +1 more source

High-throughput DNA melt measurements enable improved models of DNA folding thermodynamics. [PDF]

Nat Commun
Ke Y, Sharma E, Wayment-Steele HK, Becker WR, Ho A, Marklund E, Greenleaf WJ.   +6 more
europepmc   +1 more source

GED‐CRN Breaks the Data Barrier: High‐Fidelity Electron Density Prediction Using Only 19 Training Molecules

Aggregate, EarlyView.
GED‐CRN: A Machine Learning Framework for Predicting Electron Density Distributions from Molecular Geometries via a Cube‐Sampling Approach. ABSTRACT We present GED‐CRN, a 3D convolutional residual network that achieves quantum‐chemical accuracy (MAE =7.6×10−4$= 7.6 \times 10^{-4}$ bohr−3${\rm bohr}^{-3}$) in predicting electron densities for AIE‐active
Junyi Gong, Haoran Wang, Zijie Qiu, Zheng Zhao, Ben Zhong Tang   +4 more
wiley   +1 more source

Py-CoMSIA: An Open-Source Implementation of Comparative Molecular Similarity Indices Analysis in Python. [PDF]

Pharmaceuticals (Basel)
Haga CL, Le CN, Yang XD, Phinney DG.
europepmc   +1 more source

Modeling heterogeneity in large‐scale bioreactors using the method of moments with a truncated normal distribution

AIChE Journal, EarlyView.
ABSTRACT Large‐scale bioreactors in industrial bioprocesses pose challenges due to extracellular concentration gradients and intracellular heterogeneity. This study introduces a novel approach integrating the method of moments with truncated normal distributions (MM‐TND) to model intracellular heterogeneity while maintaining computational feasibility ...
Ittisak Promma, Marc G. Aucoin, Nasser Mohieddin Abukhdeir, Hector Budman   +3 more
wiley   +1 more source

Predicting nosocomial pneumonia of patients with acute brain injury in intensive care unit using machine-learning models. [PDF]

Front Med (Lausanne)
Pan J, Yue Z, Ji J, You Y, Bi L, Liu Y, Xiong X, Gu G, Chen M, Zhang S.   +9 more
europepmc   +1 more source