12 papers · ranked by Valyu relevance
Ran Chen, Ahmad Hammoud, Paméla Aoun, Mayte Martínez-Aguirre + 5 more
Despite recent developments on the design of dynamic catalysts, none of them have been exploited for the in-situ control of multiple stereogenic centers in a single molecular scaffold. We report herein that it is possible to select one major amongst four possible stereoisomers of an amino alcohol by means of a…
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Sequence is the critical determinant of macromolecular function, yet current polymer design approaches often optimize monomer composition and ratios while ignoring sequence. This creates poorly defined design spaces for active learning that miss the vast combinatorial landscape of sequence possibilities. We introduce…
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Rapid and robust simulation of chemical processes is critical to conduct process design, optimization, techno-economic analysis, and sustainability analysis. Yet, efficiently solving simulation models remains a challenge due to the highly coupled and nonlinear nature of the underlying algebraic equations that capture…
Qi Zhang, Chang Liu, Stephen Wu, Ryo Yoshida
In the last few years, de novo molecular design using machine learning has made great technical progress but its practical deployment has not been as successful. This is mostly owing to the cost and technical difficulty of synthesizing such computationally designed molecules. To overcome such barriers, various methods…
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A novel radical cascade that converts efficiently readily available terminal alkynes into functionalized cyclic and polycyclic compounds using readily available sulfonyl-based reagents is described. This process involves the sequential activation of two aliphatic C–H bonds within a series of five elementary steps and…
Fuzhan Rahmanian, Robert M. Lee, Dominik Linzner, Kathrin Michel + 4 more
Predicting and monitoring battery life early and across chemistries is a significant challenge due to the plethora of degradation paths, form factors, and electrochemical testing protocols. Existing models typically translate poorly across different electrode, electrolyte, and additive materials, mostly require a fixed…
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The lithium-ion batteries (LIBs) industry has expanded quickly despite technological constraints. Additionally, raw materials supply, end-of-life (EoL) management, and the creation of LIB manufacturing policies are receiving attention. All these concerns could be addressed simultaneously by integrating recycling of EoL…
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This paper presents GLAS (Git-based Lab Automated Scheduler or Get Lab Automation Simplified), an open-source, robust, and highly expandable Git-based architecture designed for laboratory automation. GLAS can be deployed in both partially and fully automated experimental science laboratories, enabling the development…
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Background: Pharmaceutical batch scheduling in multi-reactor configurations presents complex optimization challenges under operational uncertainty, yet limited research addresses how parallel processing capacity affects heuristic performance and predictive modeling. Objectives: This study investigated scheduling…
Michael Statt, Kristopher Brown, Santosh Suram, Linda Hung + 3 more
In this work, we present DBgen, a Python library that provides a framework for defining extract-transform-load (ETL) pipelines to create and populate SQL databases. DBgen is most useful when the underlying data has complex relationships, requires multi-step analysis, is large-scale, and the type of data being collected…
Rama El-khawaldeh, Mason Guy, Finn Bork, Nina Taherimakhsousi + 6 more
This work presents a generalizable computer vision (CV) and machine learning model that is used for automated real-time monitoring and control of a diverse array of workup processes. Our system simultaneously monitors multiple physical parameters (e.g., liquid level, homogeneity, turbidity, solid, residue, and color)…
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Classical molecular dynamics (MD) simulation is the most computationally efficient way to model large molecular systems atomistically for extended periods; however, due to fixed forcefield parameters, incorporating on-the-fly quantum reactions is not straightforward. Reactive Step-Based Molecular Dynamics (RSMD) is a…