A fuzzy data-driven and rule-based reasoning system for setting the nano- particle milling process parameters

Author(s):  
Tung-Hsu Hou ◽  
Chi-Hung Su
2021 ◽  
Vol 7 (15) ◽  
pp. eabe4166
Author(s):  
Philippe Schwaller ◽  
Benjamin Hoover ◽  
Jean-Louis Reymond ◽  
Hendrik Strobelt ◽  
Teodoro Laino

Humans use different domain languages to represent, explore, and communicate scientific concepts. During the last few hundred years, chemists compiled the language of chemical synthesis inferring a series of “reaction rules” from knowing how atoms rearrange during a chemical transformation, a process called atom-mapping. Atom-mapping is a laborious experimental task and, when tackled with computational methods, requires continuous annotation of chemical reactions and the extension of logically consistent directives. Here, we demonstrate that Transformer Neural Networks learn atom-mapping information between products and reactants without supervision or human labeling. Using the Transformer attention weights, we build a chemically agnostic, attention-guided reaction mapper and extract coherent chemical grammar from unannotated sets of reactions. Our method shows remarkable performance in terms of accuracy and speed, even for strongly imbalanced and chemically complex reactions with nontrivial atom-mapping. It provides the missing link between data-driven and rule-based approaches for numerous chemical reaction tasks.


2020 ◽  
Author(s):  
A. Singh ◽  
I. Shivakoti ◽  
Z. Mustafa ◽  
R. Phipon ◽  
A. Sharma

2021 ◽  
Vol 217 (1) ◽  
pp. 255-264
Author(s):  
Xiaomeng Zhu ◽  
Xiaolan Cai ◽  
Shuang Zhang ◽  
Lei Wang ◽  
Xudong Cui

1993 ◽  
Vol 02 (01) ◽  
pp. 47-70
Author(s):  
SHARON M. TUTTLE ◽  
CHRISTOPH F. EICK

Forward-chaining rule-based programs, being data-driven, can function in changing environments in which backward-chaining rule-based programs would have problems. But, degugging forward-chaining programs can be tedious; to debug a forward-chaining rule-based program, certain ‘historical’ information about the program run is needed. Programmers should be able to directly request such information, instead of having to rerun the program one step at a time or search a trace of run details. As a first step in designing an explanation system for answering such questions, this paper discusses how a forward-chaining program run’s ‘historical’ details can be stored in its Rete inference network, used to match rule conditions to working memory. This can be done without seriously affecting the network’s run-time performance. We call this generalization of the Rete network a historical Rete network. Various algorithms for maintaining this network are discussed, along with how it can be used during debugging, and a debugging tool, MIRO, that incorporates these techniques is also discussed.


2017 ◽  
Vol 53 (3) ◽  
pp. 1789-1798 ◽  
Author(s):  
Xiaodong Liang ◽  
Scott A. Wallace ◽  
Duc Nguyen

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