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Organic Chemistry

Working Paper

A Vending Machine for Drug-like Molecules – Automated Synthesis of Virtual Screening Hits

Angus E. MacMillan, Wilson W. X. Wu, Paula L. Nichols, Benedikt M. Wanner, Jeffrey Bode

Version 1 posted 19 September 2022

687

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Catalysis

Working Paper

Model-based evaluation and data requirements for parallel kinetic experimentation and data-driven reaction identification and optimization

Nathan Jiscoot, Evgeny Uslamin, Evgeny Pidko

Version 1 posted 31 January 2023

203

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Analytical Chemistry

Working Paper

Autonomous MicroED data collection enables compositional analysis

Johan Unge, Jieye Lin, Sara J Weaver, Ampon Sae Her, Tamir Gonen

Version 1 posted 18 May 2023

476

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3

Citations

Theoretical and Computational Chemistry

Working Paper

Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models

Chenru Duan, Jon Paul Janet, Fang Liu, Aditya Nandy, Heather Kulik

Version 1 posted 23 January 2019

1,287

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Analytical Chemistry

Working Paper

Online HPLC Analysis of Buchwald-Hartwig Aminations from Within an Inert Environment

Thomas C. Malig, Lars P. E. Yunker, Sebastian Steiner, Jason E. Hein

Version 1 posted 18 August 2020

488

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Chemical Engineering and Industrial Chemistry

Working Paper

Bayesian Optimization of Computer-Proposed Multistep Synthetic Routes on an Automated Robotic Flow Platform

Anirudh M. K. Nambiar, Christopher P. Breen, Travis Hart, Timothy Kulesza, Timothy F. Jamison, Klavs F. Jensen

Version 1 posted 24 February 2022

628

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Materials Science

Working Paper

An Object-Oriented Framework to Enable Workflow Evolution across Materials Acceleration Platforms

Chang Jie Leong, Kai Yuan Andre Low, Jose Recatala-Gomez, Pablo Quijano Velasco, Eleonore Vissol-Gaudin, Jin Da Tan, Balamurugan Ramalingam, Riko I Made, Shreyas Dinesh Pethe, Saumya Sebastian, Yee-Fun Lim, Zi Hui Jonathan Khoo, Yang Bai, Jayce Jian Wei Cheng, Kedar Hippalgaonkar

Version 2 posted 17 August 2022

296

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Theoretical and Computational Chemistry

Working Paper

AQME: Automated Quantum Mechanical Environments for Researchers and Educators

Juan V. Alegre-Requena, Shree Sowndarya, Turki Alturaifi, Raúl Pérez-Soto, Robert Paton

Version 1 posted 25 October 2022

689

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1

Citations

Nanoscience

Review

Re-envisioning the Design of Nanomedicines: Harnessing Automation and Artificial Intelligence

Jonathan Zaslavsky, Pauric Bannigan, Christine Allen

Version 1 posted 31 October 2022

418

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Theoretical and Computational Chemistry

Working Paper

CalcUS: An Open-Source Computational Chemistry Web Platform

Raphaël Robidas, Claude Legault

Version 1 posted 14 December 2021

1,065

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Refine Search

72 results in automation in Keywords: automation

A Vending Machine for Drug-like Molecules – Automated Synthesis of Virtual Screening Hits

Model-based evaluation and data requirements for parallel kinetic experimentation and data-driven reaction identification and optimization

Autonomous MicroED data collection enables compositional analysis

Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models

Online HPLC Analysis of Buchwald-Hartwig Aminations from Within an Inert Environment

Bayesian Optimization of Computer-Proposed Multistep Synthetic Routes on an Automated Robotic Flow Platform

An Object-Oriented Framework to Enable Workflow Evolution across Materials Acceleration Platforms

AQME: Automated Quantum Mechanical Environments for Researchers and Educators

Re-envisioning the Design of Nanomedicines: Harnessing Automation and Artificial Intelligence

CalcUS: An Open-Source Computational Chemistry Web Platform

72 results in Keywords: automation