Results 251 to 260 of about 703,349 (355)

SigmaFormer: Augmenting transformer encoders with COSMO sigma profiles for pure component property prediction

open access: yesAIChE Journal, EarlyView.
Abstract Transformer‐based molecular models pretrained on SMILES strings demonstrate strong performance in property prediction. However, these model often lack explicit integration of molecular surface charge distributions that govern intermolecular interactions such as hydrogen bonding and polarity.
Tae Hyun Kim   +2 more
wiley   +1 more source

Topology‐Aware Machine Learning for High‐Throughput Screening of MOFs in C8 Aromatic Separation

open access: yesAdvanced Intelligent Discovery, EarlyView.
We screened 15,335 Computation‐Ready, Experimental Metal–Organic Frameworks (CoRE‐MOFs) using a topology‐aware machine learning (ML) model that integrates structural, chemical, pore‐size, and topological descriptors. Top‐performing MOFs exhibit aromatic‐enriched cavities and open metal sites that enable π–π and C–H···π interactions, serving as ...
Yu Li, Honglin Li, Jialu Li, Wan‐Lu Li
wiley   +1 more source

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

open access: yesAdvanced 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   +1 more
wiley   +1 more source

<i>In situ</i> interrogation of microorganisms mediating hydrocarbon degradation. [PDF]

open access: yesAppl Environ Microbiol
Ren X-Y   +8 more
europepmc   +1 more source

Modular Electronic Microrobots With Onboard Sensor‐Program‐Steered Locomotion

open access: yesAdvanced Intelligent Systems, EarlyView.
Modular electronic smartlet microrobots integrate ambient‐light energy harvesting, photodetection, programmable CMOS control, and bubble‐based actuation within a sub‐millimeter fold‐up architecture. A 58‐bit on‐board CMOS chiplet enables sensor–program steered switching between independently addressable actuators, achieving closed‐loop 2D navigation in
Vineeth K. Bandari   +6 more
wiley   +1 more source

The Role of the Gut Microbiota in Allogeneic Hematopoietic Cell Transplantation

open access: yesAmerican Journal of Hematology, EarlyView.
ABSTRACT Allogeneic hematopoietic cell transplantation (allo‐HCT) is an effective treatment for patients with high‐risk hematologic malignancies. Over the last decade, gut microbiota composition during allo‐HCT has been associated with patients' outcomes.
Wenjing Hao   +4 more
wiley   +1 more source

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