Results 191 to 200 of about 119,587 (309)

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

Computational approaches for drug-drug interaction prediction: a systematic review of data sources, modeling strategies, and evaluation frameworks. [PDF]

Front Pharmacol
Hashir Q, Asfand E Yar M, Ullah A, Kamal S, Ullah F, Abdullah ZH.   +5 more
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

ReactionSeek: LLM-powered literature data mining and knowledge discovery in organic synthesis. [PDF]

Nat Commun
Li J, Li M, Yang Q, Luo S.
europepmc   +1 more source

Gaussian Process Regression–Neural Network Hybrid with Optimized Redundant Coordinates: A New Simple Yet Potent Tool for Scientist's Machine Learning Toolbox

Advanced Intelligent Discovery, EarlyView.
A machine learning method, opt‐GPRNN, is presented that combines the advantages of neural networks and kernel regressions. It is based on additive GPR in optimized redundant coordinates and allows building a representation of the target with a small number of terms while avoiding overfitting when the number of terms is larger than optimal.
Sergei Manzhos, Manabu Ihara
wiley   +1 more source

LLMB: AI Agent for Lithium Metal Battery Research Using Large Language Model. [PDF]

ACS Cent Sci
Lee J, Woo J, Kim Y, Kim S, Paulina C, Park H, Kim HT, Park S, Kim J.   +8 more
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

Toward Predictable Nanomedicine: Current Forecasting Frameworks for Nanoparticle–Biology Interactions

Advanced Intelligent Discovery, EarlyView.
Predictive models successfully screen nanoparticles for toxicity and cellular uptake. Yet, complex biological dynamics and sparse, nonstandardized data limit their accuracy. The field urgently needs integrated artificial intelligence/machine learning, systems biology, and open‐access data protocols to bridge the gap between materials science and safe ...
Mariya L. Ivanova, Michael Nicholls, Nicola Russo, Gueorgui Mihaylov, Konstantin Nikolic   +4 more
wiley   +1 more source

Text mining methods for automated data extraction from health technology assessment reports of medicines using classical natural language processing and generative artificial intelligence. [PDF]

JAMIA Open
Versteeg JW, De Bruin ML, Schermer M, Nadi Najafabadi S, Mitra M, Leopold C, Mantel-Teeuwisse AK, Goettsch WG, Bloem LT.   +8 more
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