Results 251 to 260 of about 5,636 (303)

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

Automatic Determination of Quasicrystalline Patterns from Microscopy Images

open access: yesAdvanced Intelligent Discovery, EarlyView.
This work introduces a user‐friendly machine learning tool to automatically extract and visualize quasicrystalline tiling patterns from atomically resolved microscopy images. It uses feature clustering, nearest‐neighbor analysis, and support vector machines. The method is broadly applicable to various quasicrystalline systems and is released as part of
Tano Kim Kender   +2 more
wiley   +1 more source

Artificial intelligence applications in adaptive radiotherapy-a narrative review. [PDF]

open access: yesTransl Cancer Res
Chen ZF   +6 more
europepmc   +1 more source

Application of Neural Networks for Advanced Ir Spectroscopy Characterization of Ceria Catalysts Surfaces

open access: yesAdvanced Intelligent Discovery, EarlyView.
A novel convolutional neural network architecture enables rapid, unsupervised analysis of IR spectroscopic data from DRIFTS and IRRAS. By combining synthetic data generation with parallel convolutional layers and advanced regularization, the model accurately resolves spectral features of adsorbed CO, offering real‐time insights into ceria surface ...
Mehrdad Jalali   +5 more
wiley   +1 more source

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

open access: yesAdvanced 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   +12 more
wiley   +1 more source

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