Results 81 to 90 of about 328,875 (341)

Stereoselective Biotransformation: Transfer of Learning to Advance Drug Metabolism and Biocatalysis

Angewandte Chemie, EarlyView.
Understanding stereoselective biotransformations has implications for predicting drug disposition and response and may also inspire novel biocatalytic and biomimetic strategies to address challenges in metabolite and API synthesis. ABSTRACT Chirality is an important determinant of drug action, as enantiomers can exhibit markedly different ...
Grace A. Okunlola, Godwin A. Aleku
wiley   +2 more sources

Interactive composition of WSMO based semantic web services in IRS-III [PDF]

, 2004
The discovery and integration of services in a composition are challenging tasks due to the lack of semantic in the Web services' description. WSMO community is working on developing ontologies and infrastructures to support Semantic Web Services.
Domingue, John, Hakimpour, Farshad, Motta, Enrico, Pacheco, Roberto, Sell, Denilson   +4 more
core   +1 more source

CrossMatAgent: AI‐Assisted Design of Manufacturable Metamaterial Patterns via Multi‐Agent Generative Framework

Advanced Intelligent Discovery, EarlyView.
CrossMatAgent is a multi‐agent framework that combines large language models and diffusion‐based generative AI to automate metamaterial design. By coordinating task‐specific agents—such as describer, architect, and builder—it transforms user‐provided image prompts into high‐fidelity, printable lattice patterns.
Jie Tian, Martin Taylor Sobczak, Dhanush Patil, Jixin Hou, Lin Pang, Arunachalam Ramanathan, Libin Yang, Xianyan Chen, Yuval Golan, Xiaoming Zhai, Hongyue Sun, Kenan Song, Xianqiao Wang   +12 more
wiley   +1 more source

COLOMBOS v2.0 : an ever expanding collection of bacterial expression compendia [PDF]

, 2013
The COLOMBOS database (http://www.colombos.net) features comprehensive organism-specific cross-platform gene expression compendia of several bacterial model organisms and is supported by a fully interactive web portal and an extensive web API.
Bianco, Luca, Collado-Vides, Julio, Engelen, Kristof, Fu, Qiang, Gama-Castro, Socorro, Laukens, Kris, Ledezma-Tejeida, Daniela, Liebens, Veerle, Marchal, Kathleen, Meysman, Pieter, Michiels, Jan, Sonego, Paolo   +11 more
core   +1 more source

Toward Knowledge‐Guided AI for Inverse Design in Manufacturing: A Perspective on Domain, Physics, and Human–AI Synergy

Advanced Intelligent Discovery, EarlyView.
This perspective highlights how knowledge‐guided artificial intelligence can address key challenges in manufacturing inverse design, including high‐dimensional search spaces, limited data, and process constraints. It focused on three complementary pillars—expert‐guided problem definition, physics‐informed machine learning, and large language model ...
Hugon Lee, Hyeonbin Moon, Junhyeong Lee, Seunghwa Ryu   +3 more
wiley   +1 more source

Data‐Guided Photocatalysis: Supervised Machine Learning in Water Splitting and CO2 Conversion

Advanced Intelligent Discovery, EarlyView.
This review highlights recent advances in supervised machine learning (ML) for photocatalysis, emphasizing methods to optimize photocatalyst properties and design materials for solar‐driven water splitting and CO2 reduction. Key applications, challenges, and future directions are discussed, offering a practical framework for integrating ML into the ...
Paul Rossener Regonia, Christian Mark Pelicano   +1 more
wiley   +1 more source

The Interoperability Challenge in DFT Workflows Across Implementations

Advanced Intelligent Discovery, EarlyView.
Interoperability and cross‐validation remain major challenges in the computational materials science. In this work, we introduce a common input/output standard that enables internal translation across multiple workflow managers—AiiDA, PerQueue, Pipeline Pilot, and SimStack—while producing results in a unified schema.
Simon K. Steensen, Tushar Singh Thakur, Manuel Dillenz, Johan M. Carlsson, Celso R. C. Rêgo, Eibar Flores, Hamidreza Hajiyani, Felix Hanke, Juan María García Lastra, Wolfgang Wenzel, Nicola Marzari, Tejs Vegge, Giovanni Pizzi, Ivano E. Castelli   +13 more
wiley   +1 more source

Integrating Artificial Intelligence With Droplet‐Based Microfluidics: Advances, Challenges, and Emerging Opportunities

Advanced Intelligent Systems, EarlyView.
Droplet‐based microfluidics enables precise, high‐throughput microscale reactions but continues to face challenges in scalability, reproducibility, and data complexity. This review examines how artificial intelligence enhances droplet generation, detection, sorting, and adaptive control and discusses emerging opportunities for clinical and industrial ...
Junyan Lai, Sukrit Gaira, Rongfeng Wang, Qingtian Zhang, Ming Li, Liao Wu, Diangeng Li, Yi Li, Chengchen Zhang, Jinhong Guo, Shi‐Yang Tang   +10 more
wiley   +1 more source

Artificial Intelligence for Multiscale Modeling in Solid‐State Physics and Chemistry: A Comprehensive Review

Advanced Intelligent Systems, EarlyView.
This review explores the transformative impact of artificial intelligence on multiscale modeling in materials research. It highlights advancements such as machine learning force fields and graph neural networks, which enhance predictive capabilities while reducing computational costs in various applications.
Artem Maevskiy, Vitalii Kapitan, Andrey Ustyuzhanin   +2 more
wiley   +1 more source

ResearchConnect: An AI‐Powered Platform for Interdisciplinary Research Team Formation and Ideation Development

Advanced Intelligent Systems, EarlyView.
ResearchConnect is an AI‐powered platform that automates researcher profiling, interdisciplinary team formation, and early‐stage research ideation. By extracting keywords from papers and web sources, it quickly clusters researchers into coherent teams and generates collaborative ideas using large language models. Validation on NSF‐funded projects shows
Akshay Vilas Jadhav, Milad Masrouri, Zhao Qin   +2 more
wiley   +1 more source