Results 161 to 170 of about 7,048 (213)

The Future of Foundation Machine Learning Potentials and DFT in Homogeneous Catalysis: Competition or Synergy?

Chemistry – A European Journal, EarlyView.
Machine‐learning potentials are increasingly taking on the exploratory tasks of homogeneous catalysis, enabling rapid conformer sampling and reaction‐space mapping. However, when selectivity depends on subtle electronic effects, electronic‐structure methods remain essential.
Maxime Ferrer, Julen Munarriz, Thijs Stuyver, Ruben Laplaza   +3 more
wiley   +1 more source

Qualia as control-theoretic constructs for autonomous agents: event phase space as an action-oriented semantic safety layer. [PDF]

Front Robot AI
Suvorov V.
europepmc   +1 more source

Diffusion of Carbamazepine in Hydrophobic Zeolites: A Comparative Study Using Classical and Machine‐Learned Potentials

Chemistry – A European Journal, EarlyView.
Can hydrophobic, shape‐selective zeolites efficiently remove the persistent pharmaceutical CBZ from water? This work moves beyond the static picture of interaction energies by modeling diffusion with umbrella sampling and machine‐learned potentials. Even high intrinsic diffusion barriers can be overcome through exergonic adsorption from water, yielding
Jakob Brauer, Richard Kendra, Carlos Bornes, Lukáš Grajciar, Michael Fischer   +4 more
wiley   +1 more source

Subword Complexes and Kalai's Conjecture on Reconstruction of Spheres. [PDF]

Discrete Comput Geom
Ceballos C, Doolittle J.
europepmc   +1 more source

Optimization of 3D‐Printed Structured Packings—Current State and Future Developments

Chemie Ingenieur Technik, EarlyView.
This paper gives an overview about structured packing development for distillation, surveying heuristic development cycles, computational fluid dynamics simulations, and additive manufacturing techniques. The emerging application of shape optimization to improve packings is emphasized, and its benefits, impact, and limitations are discussed.
Dennis Stucke, Sebastian Blauth, Christian Leithäuser, Thomas Grützner   +3 more
wiley   +1 more source

Method for the Ecological and Economic Assessment of Mechanical Vapour Recompression in the WindaB Tool

Chemie Ingenieur Technik, EarlyView.
Method to assess economic and ecologic advantages of mechanical vapour recompression at early stage of development. Main correlations between design parameters and profitability as well as CO2 emission reductions are described shown in a case study of methanol–water.
Hannes Schneider, Stephan Scholl, Mandy Paschetag   +2 more
wiley   +1 more source

Lipschitz Stability of Travel Time Data. [PDF]

J Geom Anal
Ilmavirta J, Kykkänen A, Lassas M, Saksala T, Shedlock A.   +4 more
europepmc   +1 more source

A Graph‐Based Generative Artificial Intelligence Methodology for Autocorrection of Utility‐System P&IDs

Chemie Ingenieur Technik, EarlyView.
This work explores generative AI for automated revision of Piping and Instrumentation Diagrams (P&IDs). We frame P&ID correction as a translation problem, converting attributed P&ID graphs into sequences and learning revisions with a transformer‐based model.
Lukas Schulze Balhorn, Dominik P. Goldstein, Niels Seijsener, Kevin Dao, Ge H. M. Driessen, Artur M. Schweidtmann   +5 more
wiley   +1 more source

From sensory to perceptual manifolds: The twist of neural geometry. [PDF]

Sci Adv
Ma H, Jiang L, Liu T, Liu J.
europepmc   +1 more source

The Benjamin–Ono Equation in the Zero‐Dispersion Limit for Rational Initial Data: Generation of Dispersive Shock Waves

Communications on Pure and Applied Mathematics, EarlyView.
ABSTRACT The leading‐order asymptotic behavior of the solution of the Cauchy initial‐value problem for the Benjamin–Ono equation in L2(R)$L^2(\mathbb {R})$ is obtained explicitly for generic rational initial data u0$u_0$. An explicit asymptotic wave profile uZD(t,x;ε)$u^\mathrm{ZD}(t,x;\epsilon)$ is given, in terms of the branches of the multivalued ...
Elliot Blackstone, Louise Gassot, Patrick Gérard, Peter D. Miller   +3 more
wiley   +1 more source