Results 41 to 50 of about 21,780 (265)
ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals
Advanced Science, EarlyView.The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray +3 more
wiley +1 more source
Sustainable Materials Design With Multi‐Modal Artificial Intelligence
Advanced Science, EarlyView.Critical mineral scarcity, high embodied carbon, and persistent pollution from materials processing intensify the need for sustainable materials design. This review frames the problem as multi‐objective optimization under heterogeneous, high‐dimensional evidence and highlights multi‐modal AI as an enabling pathway.
Tianyi Xu +8 more
wiley +1 more source
Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks
Advanced Science, EarlyView.A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu +5 more
wiley +1 more source
Cogent Psychology, 2017 People with Parkinson’s disease (PD) often experience a decrease in their facial expressivity, but little is known about how the coordinated movements across regions of the face are impaired in PD.
Sarah D. Gunnery +3 more
doaj +1 more source
Advanced 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
PLoS ONE, 2015 Young infants are typically thought to prefer looking at smiling expressions. Although some accounts suggest that the preference is automatic and universal, we hypothesized that it is not rigid and may be influenced by other face dimensions, most notably
Laurie Bayet +5 more
doaj +1 more source
Topology‐Aware Deep Learning on Higher‐Order Structures for Drug Response Prediction
Advanced Science, EarlyView.We present TopDr, a topology‐aware deep learning framework that encodes both drugs and cell lines as multiscale simplicial complexes, capturing interactions at the 0‐, 1‐, and 2‐simplex levels. By jointly integrating local higher‐order neighborhoods and global topological structures, TopDr generates enriched representations for sensitivity prediction ...
Cong Shen +3 more
wiley +1 more source
Relationships of Smiling and Flirtation to Aggression and 2D:4D, a Prenatal Androgen Index
Evolutionary Psychology, 2011 Smiling has been reported to be a signal of submission/lower status, or a sign of cooperation. In the present study, use of smiling and flirtation to “make people receptive to my ideas” was conceptualized as mild aggression, since it is mildly ...
Leslie Burton +5 more
doaj +1 more source
Advanced Science, EarlyView.This review explores the convergence of artificial intelligence technologies in modeling drug–drug and drug–target interactions. By evaluating advanced feature engineering, architectural innovations, and learning paradigms reveals shared evolutionary trends and critical challenges, such as cold‐start settings and shortcut learning.
Xin Sun, Tong Wang
wiley +1 more source
Evolutionary Psychology, 2015 While smiling enhances women’s facial attractiveness, the findings are inconclusive for men. The present study investigated the effect of smiling on male facial attractiveness for short- and long-term prospective partners using East Asian and European ...
Matia Okubo +4 more
doaj +1 more source