Results 211 to 220 of about 156,766 (287)

GPU-accelerated MitoGraph for high-throughput three-dimensional mitochondrial morphology analysis. [PDF]

BMC Bioinformatics
Nahar S, Wang Z, Arkfeld E, McMahon G, Hakozaki H, Schöneberg J.   +5 more
europepmc   +1 more source

Data‐Driven High‐Throughput Volume Fraction Estimation From X‐Ray Diffraction Patterns

Advanced Intelligent Discovery, EarlyView.
Long exposure times and the need for manual evaluation limit the use of X‐ray diffraction in high‐throughput applications. This study presents a data‐driven approach addressing both issues. HiVE (a method for High‐throughput Volume fraction Estimation) performs composition estimation for high‐noise XRD patterns produced using polychromatic emission ...
Hawo H. Höfer, André Orth, Robert Wang, Ben Breitung, Simon Schweidler, Jasmin Aghassi‐Hagmann, Markus Reischl   +6 more
wiley   +1 more source

EasyDock 1.3: An Automated Pipeline for Molecular Docking. [PDF]

J Chem Inf Model
Minibaeva G, Yap V, Polishchuk P.
europepmc   +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

pdb2reaction: End-to-End Reaction-Path Elucidation from PDB Structures Using Machine-Learning Interatomic Potentials. [PDF]

ACS Omega
Ohmura T, Sato H, Terada T.
europepmc   +1 more source

LLM‐Based Scientific Assistants for Knowledge Extraction: Which Design Choices Matter?

Advanced Intelligent Discovery, EarlyView.
A comprehensive framework for optimizing Large Language Models in domain‐specific applications is introduced. The LLM Playground integrates Prompt Engineering, knowledge augmentation, and advanced reasoning strategies to enable systematic comparison of architectures and base models.
David Exler, Manuel Raimann, Marc Münker, Maxim Rosin, Joaquin E. Urrutia Gómez, Christof M. Niemeyer, Markus Reischl, Luca Rettenberger   +7 more
wiley   +1 more source

Ultra-fast genetic colocalisation across millions of association signals. [PDF]

PLoS Genet
Jesse M, Riet AE, Alasoo K.
europepmc   +1 more source

Harnessing Digital Microstructure for Simulation‐Guided Optimization of Permanent Magnets

Advanced Intelligent Discovery, EarlyView.
An experimental‐to‐computational workflow is presented that transforms experimental 3D focused ion beam‐scanning electron microscopy data into a simulation‐ready digital microstructure for multiphase functional materials. Using heavy‐rare‐earth‐free Nd–Fe–B magnets as a model system, the approach quantifies grain connectivity across complex secondary ...
Nikita Kulesh, Anton Bolyachkin, Hajime Nakamura, Tadakatsu Ohkubo, Hossein Sepehri‐Amin   +4 more
wiley   +1 more source

Measuring the impact of virtualization and containerization on the environment when using GPUs for processing the AI models. [PDF]

Front Big Data
Hriez S, Haikal M.
europepmc   +1 more source

Cell Segmentation Beyond 2D—A Review of the State‐of‐the‐Art

Advanced Intelligent Discovery, EarlyView.
Cell segmentation underpins many biological image analysis tasks, yet most deep learning methods remain limited to 2D despite the inherently 3D nature of cellular processes. This review surveys segmentation approaches beyond 2D, comparing 2.5D and fully 3D methods, analyzing 31 models and 32 volumetric datasets, and introducing a unified reference ...
Fabian Schmeisser, Haseeb Muhammad, Junaid Younas, Gillian Lovell, Bianca Migliori, Andreas Dengel, Sheraz Ahmed   +6 more
wiley   +1 more source