Results 191 to 200 of about 15,732 (302)

Diffusion‐Based Generative Model With Scaffold‐Hopping Strategy Yields Highly Potent Bioactive Molecules

open access: yesAdvanced Science, EarlyView.
SMarT‐Diff introduces a multi‐objective generative paradigm that integrates scaffold hopping with structure‐aware scoring to enable controlled exploration beyond the training distribution. The framework consistently balances drug‐likeness, synthesizes accessibility and bioactivity, yielding chemically diverse candidates with enhanced properties.
Yuwei Yang   +8 more
wiley   +1 more source

Flexoelectricity in Photoconversion: Fundamentals, Materials, and Outlooks

open access: yesAdvanced Science, EarlyView.
Mechanical bending of a flexible cantilever induces a strain gradient in the photoactive material. The resulting flexoelectric field couples with photovoltaic and photoconductive effects, modulating charge generation, separation, and collection. A comparative analysis of oxide perovskites, halide perovskites, and two‐dimensional materials is presented,
Xiang Huang, Feng Li, Rongkun Zheng
wiley   +1 more source

A Data‐Driven Inverse Design Methodology for Magnetic Soft Millirobots Navigating in Confined Spaces

open access: yesAdvanced Science, EarlyView.
A data‐efficient inverse design framework automates the optimization of magnetic soft millirobots for confined‐space navigation. Integrating a physics‐based Cosserat rod model with Bayesian optimization efficiently identifies high‐performance geometries.
Ziyu Ren   +5 more
wiley   +1 more source

Automated Extraction of Multicomponent Alloy Data Using Large Language Models for Sustainable Design

open access: yesAdvanced Science, EarlyView.
A large language model (LLM) based pipeline is developed to automatically extract a comprehensive and accurate multicomponent alloy database from literature corpus. The extracted dataset is integrated with sustainability indicators to identify potential alloys that outperform existing industrial benchmark materials in terms of both performance and ...
Aravindan Kamatchi Sundaram   +4 more
wiley   +1 more source

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