Results 251 to 260 of about 783,181 (348)

Multi‐Property Machine Learning Models to Accelerate the Transition Toward Bio‐Based Emulsion Polymers

open access: yesAdvanced Intelligent Discovery, EarlyView.
A machine learning framework simultaneously predicts four critical properties of monomers for emulsion polymerization: propagation rate constant, reactivity ratios, glass transition temperature, and water solubility. These tools can be used to systematically identify viable bio‐based monomer pairs as replacements for conventional formulations, with ...
Kiarash Farajzadehahary   +1 more
wiley   +1 more source

Autonomous X‐Ray Fluorescence Mapping for Nanoscale Chemical Speciation of Fine Particulate Matter

open access: yesAdvanced Intelligent Discovery, EarlyView.
We present X‐AutoMap, an autonomous X‐ray fluorescence mapping framework that integrates real‐time analysis with rule‐based computer vision to selectively target chemically relevant regions. By avoiding background‐dominated areas, the method reduces acquisition time by fourfold while enabling accurate particle‐level speciation.
Carlos Deleon   +3 more
wiley   +1 more source

Enumeration of Autocatalytic Subsystems in Large Chemical Reaction Networks. [PDF]

open access: yesJ Chem Theory Comput
Golnik R   +3 more
europepmc   +1 more source

Perfect difference graphs [PDF]

open access: hybrid
KM. Kathiresan   +2 more
openalex   +1 more source

A Critical Assessment of Bonding Descriptors for Predicting Materials Properties

open access: yesAdvanced Intelligent Discovery, EarlyView.
The impact of new bonding descriptors in machine learning models for predicting material properties is assessed. Improvements are validated using significance tests, and new, intuitive descriptors for screening lattice thermal conductivity and projected force constants are introduced.
Aakash Ashok Naik   +6 more
wiley   +1 more source

MolMiner: Toward Controllable, Three‐Dimensional‐Aware, Fragment‐Based Molecular Design

open access: yesAdvanced Intelligent Discovery, EarlyView.
MolMiner is a fragment‐based, geometry‐aware, and order‐agnostic generative model for molecular design with strong inductive biases. Using symmetry‐aware fragment assembly, dynamic three‐dimensional geometry, and multi‐property conditioning, MolMiner enables interpretable and controllable molecular generation.
Raul Ortega‐Ochoa   +2 more
wiley   +1 more source

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