Results 111 to 120 of about 57,073 (268)

AI in chemical engineering: From promise to practice

AIChE Journal, EarlyView.
Abstract Artificial intelligence (AI) in chemical engineering has moved from promise to practice: physics‐aware (gray‐box) models are gaining traction, reinforcement learning complements model predictive control (MPC), and generative AI powers documentation, digitization, and safety workflows.
Jia Wei Chew, Ronnie Andersson, Thomas Bierweiler, Patrik Ryttestal, Torsten Wik   +4 more
wiley   +1 more source

Technoeconomic and sustainability analysis of batch and continuous crystallization for pharmaceutical manufacturing

AIChE Journal, EarlyView.
Abstract In pharmaceutical industries, continuous manufacturing methods have already been well established to improve productivity and process intensification. However, to better understand the trade‐offs of continuous crystallizers over the existing batch production systems, a robust technoeconomic cost and sustainability analysis is necessary to ...
Jungsoo Rhim, Zoltan K. Nagy
wiley   +1 more source

CFD modeling and sensitivity‐guided design of silicon filament CVD reactors

AIChE Journal, EarlyView.
Abstract Filament‐based chemical vapor deposition (CVD) for silicon (Si) coatings is often treated as an adaptation of planar deposition. But this overlooks fundamental shifts in transport phenomena and reaction kinetics. In filament CVD, the filament acts as a substrate, heat source, and flow disruptor simultaneously. In this work, we ask: What really
G. P. Gakis, G. Loachamín‐Suntaxi, I. G. Aviziotis, E. D. Koronaki, P. P. Filippatos, G. Chatzigiannakis, S. P. A. Bordas, D. Davazoglou, A. G. Boudouvis   +8 more
wiley   +1 more source

Universally Accurate or Specifically Inadequate? Stress‐Testing General Purpose Machine Learning Interatomic Potentials

Advanced Intelligent Discovery, EarlyView.
We investigate MACE‐MP‐0 and M3GNet, two general‐purpose machine learning potentials, in materials discovery and find that both generally yield reliable predictions. At the same time, both potentials show a bias towards overstabilizing high energy metastable states. We deduce a metric to quantify when these potentials are safe to use.
Konstantin S. Jakob, Karsten Reuter, Johannes T. Margraf   +2 more
wiley   +1 more source

The Necessity of Dynamic Workflow Managers for Advancing Self‐Driving Labs and Optimizers

Advanced Intelligent Discovery, EarlyView.
We assess the maturity and integration readiness of key methodologies for Materials Acceleration Platforms, highlighting the need for dynamic workflow managers. Demonstrating this, we integrate PerQueue into a color‐mixing robot, showing how flexible orchestration improves coordination and optimization.
Simon K. Steensen, Patrick W. V. Butler, Jesper R. Pedersen, Nis Fisker‐Bødker, Tejs Vegge, Jin Hyun Chang, Ivano E. Castelli   +6 more
wiley   +1 more source

Accelerating Primary Screening of USP8 Inhibitors from Drug Repurposing Databases with Tree‐Based Machine Learning

Advanced Intelligent Discovery, EarlyView.
This study introduces a tree‐based machine learning approach to accelerate USP8 inhibitor discovery. The best‐performing model identified 100 high‐confidence repurposable compounds, half already approved or in clinical trials, and uncovered novel scaffolds not previously studied. These findings offer a solid foundation for rapid experimental follow‐up,
Yik Kwong Ng, Sharon Ai Er Lam, Wei Chun Lim, Hannah Hui Min Toh, Shi Jun Ang   +4 more
wiley   +1 more source

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

Advanced 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, Christian Mark Pelicano   +1 more
wiley   +1 more source

FastCat: Autonomous Discovery of Multielement Layered Double Hydroxide Alloy Catalysts for Alkaline Oxygen Evolution Reaction

Advanced Intelligent Discovery, EarlyView.
A machine learning‐guided self‐driving laboratory screened over 500 nickel‐based layered double‐hydroxide catalysts for alkaline oxygen evolution. Out of the eight metals, the robot uncovered a quaternary Ni–Fe–Cr–Co catalysts requiring only 231 mV overpotential to reach 20 mA cm−2.
Nis Fisker‐Bødker, Enzo Raffaele Moretti, Jin Hyun Chang, Tejs Vegge   +3 more
wiley   +1 more source

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

Advanced 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 Multimodal Intelligent System for Human Digital Twin Simulation with Continuous Kinematic Data Tracking, Biometric Prognosis, and Cognitive State Feedback in Industrial Environments

Advanced Intelligent Discovery, EarlyView.
This article implements a unified human digital twin framework that integrates cutting edge actuation, sensing, simulation, and bidirectional feedback capability. The approach includes integrating multimodal sensing, AI, and biomechanical simulation into one compact system.
Tajbeed Ahmed Chowdhury, Sebastian Gratz‐Kelly, Eric Wagner, Paul Motzki, Martina Lehser   +4 more
wiley   +1 more source