Results 151 to 160 of about 434,490 (300)

Factorization Machine‐Based Active Learning for Functional Materials Design with Optimal Initial Data

open access: yesAdvanced Intelligent Discovery, EarlyView.
This work investigates the optimal initial data size for surrogate‐based active learning in functional material optimization. Using factorization machine (FM)‐based quadratic unconstrained binary optimization (QUBO) surrogates and averaged piecewise linear regression, we show that adequate initial data accelerates convergence, enhances efficiency, and ...
Seongmin Kim, In‐Saeng Suh
wiley   +1 more source

Self‐Driving Laboratory Optimizes the Lower Critical Solution Temperature of Thermoresponsive Polymers

open access: yesAdvanced Intelligent Discovery, EarlyView.
A low‐cost, self‐driving laboratory is developed to democratize autonomous materials discovery. Using this "frugal twin" hardware architecture with Bayesian optimization, the platform rapidly converges to target lower critical solution temperature (LCST) values while self‐correcting from off‐target experiments, demonstrating an accessible route to data‐
Guoyue Xu, Renzheng Zhang, Tengfei Luo
wiley   +1 more source

A Unifying Approach to Self‐Organizing Systems Interacting via Conservation Laws

open access: yesAdvanced Intelligent Discovery, EarlyView.
The article develops a unified way to model and analyze self‐organizing systems whose interactions are constrained by conservation laws. It represents physical/biological/engineered networks as graphs and builds projection operators (from incidence/cycle structure) that enforce those constraints and decompose network variables into constrained versus ...
F. Barrows   +7 more
wiley   +1 more source

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

open access: yesAdvanced Intelligent Discovery, EarlyView.
The authors evaluated six machine‐learned interatomic potentials for simulating threshold displacement energies and tritium diffusion in LiAlO2 essential for tritium production. Trained on the same density functional theory data and benchmarked against traditional models for accuracy, stability, displacement energies, and cost, Moment Tensor Potential ...
Ankit Roy   +8 more
wiley   +1 more source

Minimal ATP‐Independent N2‐Reducing Systems Defined by L‐Cluster‐Bound Nitrogenase Assembly Platforms

open access: yesAngewandte Chemie, EarlyView.
Association of the L‐cluster with the nitrogenase assembly proteins NifEN (NifENL) or NifB (NifBL) intrinsically endows these proteins with N2‐reducing activity, enabling in vitro N2‐reduction by NifENL and NifBL when supplied with chemical reductants or photoexcited quantum dots while supporting in vivo N2‐fixation in NifENL‐ and NifENL‐expressing ...
Robert Quechol   +4 more
wiley   +2 more sources

Mitigating Algorithmic Bias in Cancer Site Classification Models. [PDF]

open access: yesJCO Clin Cancer Inform
Shivanna A   +5 more
europepmc   +1 more source

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