Results 141 to 150 of about 43,364 (297)
Advanced Science, EarlyView.TarPass provides a rigorous benchmark for target‐aware de novo molecular generation by jointly evaluating protein‐ligand interactions, molecular plausibility, and drug‐likeness on 18 well‐studied targets. Results show that current models often fail to consistently surpass random baseline in target‐specific enrichment, while post hoc multi‐tier virtual ...
Rui Qin +11 more
wiley +1 more source
Discrete Mathematics, 2006 zbMATH Open Web Interface contents unavailable due to conflicting licenses.
openaire +1 more source
Advanced Science, EarlyView.Biological rhythms coordinate physiology, from genes to behavior. Study of circadian rhythms in brain tissue is constrained by limited throughput and spatial and temporal information quality. A new platform for high‐throughput, long‐term multiplexed fluorescent live imaging of circadian rhythms in brain slices is introduced.
Marco Ferrari +3 more
wiley +1 more source
On the validity of Lovász’s inequality for induced star-perfect graphs
Journal of Inequalities and ApplicationsLet F $\mathcal{F}$ be a family of graphs. For a graph G, define θ F ( G ) $\theta _{F}(G)$ as the minimum number of induced subgraphs of G, each isomorphic to a member of F $\mathcal{F}$ , needed to cover V ( G ) $V(G)$ , and α F ( G ) $\alpha _{F}(G ...
James Alex, Louis Caccetta
doaj +1 more source
, 2015 This chapter is a survey on perfect graphs with an algorithmic flavor. Our emphasis is on important classes of perfect graphs for which there are fast and efficient recognition and optimization algorithms. The classes of graphs we discuss in this chapter
Sritharan, R., Hoang, Chinh T.
core
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
stMixer for Scalable Mosaic Integration and Label Transfer in Spatial Histology and Multi‐Omics
Advanced Science, EarlyView.stMixer is an unsupervised framework for scalable integration and label transfer across spatial histology and multi‐slide multi‐omics data with incomplete modality overlap. It combines self‐looped cross‐attention, multimodal metric learning, and graph‐guided cluster voting to align heterogeneous sections, correct batch effects, and propagate ...
Qixing Yang +3 more
wiley +1 more source
Automated Extraction of Multicomponent Alloy Data Using Large Language Models for Sustainable Design
Advanced 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
Sequential colorings and perfect graphs
, 1999 We study a variant of a sequential algorithm for coloring the vertices of a graph, using bichromatic exchanges, and exhibit a class of graphs which have the property that there is an ordering of the vertices such that this algorithm provides an optimal ...
Maffray, Frédéric, Preissmann, Myriam
core +1 more source
Advanced Science, EarlyView.A new data‐efficient framework combining DFT calculations, a neural network model, and automated graph analysis of catalytic reaction networks is proposed and applied to CO2 hydrogenation on transition metal nanoparticles. The analysis shows how efficient C2 oxygenate production requires a balance between CHx formation, C–C coupling, protonation, and ...
Mikhail V. Polynski, Sergey M. Kozlov
wiley +1 more source