Results 61 to 70 of about 175 (174)

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, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source

Proofs and programs about open terms

, 2018
Formal deductive systems are very common in computer science. They are used to represent logics, programming languages, and security systems. Moreover, writing programs that manipulate them and that reason about them is important and common.
Ferreira Ruiz, Francisco
core  

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, Tianshuo Wei, Yan Ge, Bo Peng, Yue Li, Maolin Wang, Peng Wen, Chao Yang, Ye Wei   +8 more
wiley   +1 more source

The C++ programming language in cheminformatics and computational chemistry. [PDF]

J Cheminform, 2020
Rassokhin D.
europepmc   +1 more source

A comprehensive survey on smart contract construction and execution: paradigms, tools, and systems. [PDF]

Patterns (N Y), 2021
Hu B, Zhang Z, Liu J, Liu Y, Yin J, Lu R, Lin X.   +6 more
europepmc   +1 more source

Lyophilized Synthetic Platelets: In Vitro Characterization and in Vivo Evaluation in Mouse Thrombocytopenia Model

Advanced Science, EarlyView.
ABSTRACT Platelet transfusions to treat bleeding complications use donor‐derived platelets stored at room‐temperature, that have a shelf‐life of only 5–7 days due to bacterial contamination risks. Cold‐stored and freeze‐dried platelets are being investigated for extending shelf‐life, but these still have the inherent challenge of donor‐dependency.
Ujjal Didar Singh Sekhon, Dante Disharoon, Shrijal S. Desai, Baylee Traylor, Emily Gahagan, Emma Quill, Kristin Aldridge, Norman F. Luc, Sonali Rohiwal, Shruti Raghunathan, Rebecca Ahn, Sana Syed, Alexander Dornback, Bipin Chakravarthy Paruchuri, Andrew Ditto, Susan M. Shea, Philip C. Spinella, Matthew D. Neal, Michael A. Bruckman, Christa L. Pawlowski, Anirban Sen Gupta   +20 more
wiley   +1 more source

Revisiting Target‐Aware de novo Molecular Generation with TarPass: Between Rational Design and Texas Sharpshooter

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, Zijie Chen, Yurong Li, Meijing Fang, Longji Shen, Yilong Su, Odin Zhang, Qinghan Wang, Qun Su, Jike Wang, Tingjun Hou, Yu Kang   +11 more
wiley   +1 more source

SpaMode: A Broadly Applicable Framework for Deciphering Spatial Multi‐Omics Using Multimodal Mixture of Disentangled Experts

Advanced Science, EarlyView.
SpaMode introduces a versatile framework for spatial multi‐omics integration across vertical, horizontal, and mosaic scenarios. By disentangling modality‐invariant and variant features through a mixture‐of‐experts mechanism, it adaptively reconfigures spatially heterogeneous signals.
Xubin Zheng, Xinlei Huang, Xiang Zhou, Dian Meng, Ziyue Qiao, Zhiyuan Yuan, Lixin Cheng   +6 more
wiley   +1 more source

Portable nanopore analytics: are we there yet? [PDF]

Bioinformatics, 2020
Oliva M, Milicchio F, King K, Benson G, Boucher C, Prosperi M.   +5 more
europepmc   +1 more source

Decoupling Intrinsic Molecular Efficacy From Platform Effects: An Interpretable Machine Learning Framework for Unbiased Perovskite Passivator Discovery

Advanced Science, EarlyView.
This study establishes an interpretable machine learning framework that disentangles the intrinsic molecular efficacy of passivators from experimental platform effects—enabling unbiased, high‐throughput discovery of effective perovskite surface modifiers.
Jing Zhang, Ziyuan Li, Shan Gao, Zhen Zhu, Jing Wang, Xiangmei Duan   +5 more
wiley   +1 more source