scholarly journals AI-Driven Synthetic Route Design with Retrosynthesis Knowledge

2020 ◽  
Author(s):  
Shoichi Ishida ◽  
Kei Terayama ◽  
Ryosuke Kojima ◽  
Kiyosei Takasu ◽  
Yasushi Okuno
Keyword(s):  
Deep Neural Networks ◽  
Data Driven ◽  
Machine Learning Techniques ◽  
Synthetic Route ◽  
Learning Techniques ◽  
Route Design ◽  
Human Interventions ◽  
Synthesis Planning ◽  
Retrosynthetic Analysis ◽  
Synthetic Routes

<div>Computer-aided synthesis planning (CASP) aims to assist chemists in performing retrosynthetic analysis for which they exploit their experiments, intuition, and knowledge. Recent breakthroughs in machine learning techniques, including deep neural networks, have significantly improved data-driven synthetic route designs without human interventions. However, such CASP applications are yet to incorporate retrosynthesis knowledge sufficiently into their algorithms to reflect chemists' way of thinking flexibly. In this study, we developed a hybrid CASP application of data-driven techniques and various retrosynthesis knowledge called "ReTReK" that integrates the knowledge as adjustable parameters into an evaluation for promising search directions. Experimental results showed that ReTReK successfully searched synthetic routes based on the specified retrosynthesis knowledge, and the results indicated that the synthetic routes searched with the knowledge were preferred to those without knowledge. The concept of integrating retrosynthesis knowledge as adjustable parameters into data-driven CASP applications is expected to contribute to further their development and spread them to chemists widely. </div>

scholarly journals AI-Driven Synthetic Route Design with Retrosynthesis Knowledge

2020 ◽  
Author(s):  
Shoichi Ishida ◽  
Kei Terayama ◽  
Ryosuke Kojima ◽  
Kiyosei Takasu ◽  
Yasushi Okuno
Keyword(s):  
Deep Neural Networks ◽  
Data Driven ◽  
Machine Learning Techniques ◽  
Synthetic Route ◽  
Learning Techniques ◽  
Route Design ◽  
Human Interventions ◽  
Synthesis Planning ◽  
Retrosynthetic Analysis ◽  
Synthetic Routes

<div>Computer-aided synthesis planning (CASP) aims to assist chemists in performing retrosynthetic analysis for which they exploit their experiments, intuition, and knowledge. Recent breakthroughs in machine learning techniques, including deep neural networks, have significantly improved data-driven synthetic route designs without human interventions. However, such CASP applications are yet to incorporate retrosynthesis knowledge sufficiently into their algorithms to reflect chemists' way of thinking flexibly. In this study, we developed a hybrid CASP application of data-driven techniques and various retrosynthesis knowledge called "ReTReK" that integrates the knowledge as adjustable parameters into an evaluation for promising search directions. Experimental results showed that ReTReK successfully searched synthetic routes based on the specified retrosynthesis knowledge, and the results indicated that the synthetic routes searched with the knowledge were preferred to those without knowledge. The concept of integrating retrosynthesis knowledge as adjustable parameters into data-driven CASP applications is expected to contribute to further their development and spread them to chemists widely. </div>

scholarly journals Retrosynthetic Accessibility Score (RAscore) - Rapid Machine Learned Synthesizability Classification from AI Driven Retrosynthetic Planning

2020 ◽  
Author(s):  
Amol Thakkar ◽  
Veronika Chadimova ◽  
Esben Jannik Bjerrum ◽  
Ola Engkvist ◽  
Jean-Louis Reymond
Keyword(s):  
Artificial Intelligence ◽  
Machine Learning ◽  
Virtual Screening ◽  
Generative Models ◽  
Synthetic Route ◽  
Synthetic Accessibility ◽  
Wide Range ◽  
Computer Aided ◽  
Synthesis Planning ◽  
Retrosynthetic Analysis

<p>Computer aided synthesis planning (CASP) is part of a suite of artificial intelligence (AI) based tools that are able to propose synthesis to a wide range of compounds. However, at present they are too slow to be used to screen the synthetic feasibility of millions of generated or enumerated compounds before identification of potential bioactivity by virtual screening (VS) workflows. Herein we report a machine learning (ML) based method capable of classifying whether a synthetic route can be identified for a particular compound or not by the CASP tool AiZynthFinder. The resulting ML models return a retrosynthetic accessibility score (RAscore) of any molecule of interest, and computes 4,500 times faster than retrosynthetic analysis performed by the underlying CASP tool. The RAscore should be useful for the pre-screening millions of virtual molecules from enumerated databases or generative models for synthetic accessibility and produce higher quality databases for virtual screening of biological activity. </p>

A data-driven strategy for predicting greenness scores, rationally comparing synthetic routes and benchmarking PMI outcomes for the synthesis of molecules in the pharmaceutical industry

2017 ◽  
Vol 19 (1) ◽  
pp. 127-139 ◽  
Author(s):  
Jun Li ◽  
Eric M. Simmons ◽  
Martin D. Eastgate
Keyword(s):  
Pharmaceutical Industry ◽  
Real World ◽  
Predictive Analytics ◽  
Prior Experience ◽  
Data Driven ◽  
Synthetic Route ◽  
Real World Data ◽  
World Data ◽  
Synthetic Routes

A predictive analytics approach to understanding process mass intensity (PMI) is described. This method leverages real-world data to predict probable PMI outcomes for a potential synthetic route and to compare PMI outcomes to the summation of prior experience.

scholarly journals Hybrid Data-Driven and Physics-Based Modeling for Gas Turbine Prescriptive Analytics

2020 ◽  
Vol 5 (4) ◽  
pp. 29
Author(s):  
Sergei Belov ◽  
Sergei Nikolaev ◽  
Ighor Uzhinsky
Keyword(s):  
Gas Turbine ◽  
Data Driven ◽  
Machine Learning Techniques ◽  
Flame Tube ◽  
Learning Techniques ◽  
Prescriptive Analytics ◽  
Hybrid Data ◽  
Data Driven Modeling ◽  
Engine Power

This paper presents a methodology for predictive and prescriptive analytics of a gas turbine. The methodology is based on a combination of physics-based and data-driven modeling using machine learning techniques. Combining these approaches results in a set of reliable, fast, and continuously updating models for prescriptive analytics. The methodology is demonstrated with a case study of a jet-engine power plant preventive maintenance and diagnosis of its flame tube. The developed approach allows not just to analyze and predict some problems in the combustion chamber, but also to identify a particular flame tube to be repaired or replaced and plan maintenance actions in advance.

Early Intervention Systems: Predicting Adverse Interactions Between Police and the Public

2017 ◽  
Vol 29 (2) ◽  
pp. 190-209 ◽  
Author(s):  
Jennifer Helsby ◽  
Samuel Carton ◽  
Kenneth Joseph ◽  
Ayesha Mahmud ◽  
Youngsoo Park ◽  
...  
Keyword(s):  
Machine Learning ◽  
Early Intervention ◽  
Police Department ◽  
Data Sources ◽  
Data Driven ◽  
Machine Learning Techniques ◽  
Police Legitimacy ◽  
The Public ◽  
Learning Techniques ◽  
Improve Accuracy

Adverse interactions between police and the public hurt police legitimacy, cause harm to both officers and the public, and result in costly litigation. Early intervention systems (EISs) that flag officers considered most likely to be involved in one of these adverse events are an important tool for police supervision and for targeting interventions such as counseling or training. However, the EISs that exist are not data-driven and based on supervisor intuition. We have developed a data-driven EIS that uses a diverse set of data sources from the Charlotte-Mecklenburg Police Department and machine learning techniques to more accurately predict the officers who will have an adverse event. Our approach is able to significantly improve accuracy compared with their existing EIS: Preliminary results indicate a 20% reduction in false positives and a 75% increase in true positives.

scholarly journals Reaction Wheels Fault Isolation Onboard 3-Axis Controlled Satel-lite using Enhanced Random Forest with Multidomain Features

2021 ◽  
Vol 12 (2) ◽  
Author(s):  
Afshin Rahimi ◽  
Mofiyinoluwa O. Folami
Keyword(s):  
Machine Learning ◽  
Fault Isolation ◽  
Data Driven ◽  
Machine Learning Techniques ◽  
Superior Performance ◽  
Alternative Methods ◽  
Model Parameters ◽  
High Fidelity ◽  
Novel Approach ◽  
Learning Techniques

As the number of satellite launches increases each year, it is only natural that an interest in the safety and monitoring of these systems would increase as well. However, as a system becomes more complex, generating a high-fidelity model that accurately describes the system becomes complicated. Therefore, imploring a data-driven method can provide to be more beneficial for such applications. This research proposes a novel approach for data-driven machine learning techniques on the detection and isolation of nonlinear systems, with a case-study for an in-orbit closed loop-controlled satellite with reaction wheels as actuators. High-fidelity models of the 3-axis controlled satellite are employed to generate data for both nominal and faulty conditions of the reaction wheels. The generated simulation data is used as input for the isolation method, after which the data is pre-processed through feature extraction from a temporal, statistical, and spectral domain. The pre-processed features are then fed into various machine learning classifiers. Isolation results are validated with cross-validation, and model parameters are tuned using hyperparameter optimization. To validate the robustness of the proposed method, it is tested on three characterized datasets and three reaction wheel configurations, including standard four-wheel, three-orthogonal, and pyramid. The results prove superior performance isolation accuracy for the system under study compared to previous studies using alternative methods (Rahimi & Saadat, 2019, 2020).

scholarly journals Blue Skies: A Methodology for Data-Driven Clear Sky Modelling

2017 ◽  
Author(s):  
Kartik Palani ◽  
Ramachandra Kota ◽  
Amar Prakash Azad ◽  
Vijay Arya
Keyword(s):  
Machine Learning ◽  
State Of The Art ◽  
Weather Conditions ◽  
Data Driven ◽  
Machine Learning Techniques ◽  
Clear Sky ◽  
Learning Techniques ◽  
Atmospheric Data ◽  
Average Irradiance ◽  
Photo Voltaic

One of the major challenges confronting the widespread adoption of solar energy is the uncertainty of production. The energy generated by photo-voltaic systems is a function of the received solar irradiance which varies due to atmospheric and weather conditions. A key component required for forecasting irradiance accurately is the clear sky model which estimates the average irradiance at a location at a given time in the absence of clouds. Current methods for modelling clear sky irradiance are either inaccurate or require extensive atmospheric data, which tends to vary with location and is often unavailable. In this paper, we present a data-driven methodology, Blue Skies, for modelling clear sky irradiance solely based on historical irradiance measurements. Using machine learning techniques, Blue Skies is able to generate clear sky models that are more accurate spatio-temporally compared to the state of the art, reducing errors by almost 50%.

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