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Automating Crystal-Structure Phase Mapping: Combining Deep Learning with Constraint Reasoning

arXiv.org Artificial Intelligence

Crystal-structure phase mapping is a core, long-standing challenge in materials science that requires identifying crystal structures, or mixtures thereof, in synthesized materials. Materials science experts excel at solving simple systems but cannot solve complex systems, creating a major bottleneck in high-throughput materials discovery. Herein we show how to automate crystal-structure phase mapping. We formulate phase mapping as an unsupervised pattern demixing problem and describe how to solve it using Deep Reasoning Networks (DRNets). DRNets combine deep learning with constraint reasoning for incorporating scientific prior knowledge and consequently require only a modest amount of (unlabeled) data. DRNets compensate for the limited data by exploiting and magnifying the rich prior knowledge about the thermodynamic rules governing the mixtures of crystals with constraint reasoning seamlessly integrated into neural network optimization. DRNets are designed with an interpretable latent space for encoding prior-knowledge domain constraints and seamlessly integrate constraint reasoning into neural network optimization. DRNets surpass previous approaches on crystal-structure phase mapping, unraveling the Bi-Cu-V oxide phase diagram, and aiding the discovery of solar-fuels materials.


Derbinsky

AAAI Conferences

In this paper we consider optimization as an approach for quickly and flexibly developing hybrid cognitive capabilities that are efficient, scalable, and can exploit knowledge to improve solution speed and quality. In this context, we focus on the Three-Weight Algorithm, which aims to solve general optimization problems. We propose novel methods by which to integrate knowledge with this algorithm to improve expressiveness, efficiency, and scaling, and demonstrate these techniques on two example problems (Sudoku and circle packing).


Solve Sudoku Puzzle Using Deep Learning, OpenCV And Backtracking

#artificialintelligence

The sudoku game is something almost everyone plays either on a daily basis or at least once in a while. The game consists of a 9 9 board with numbers and blanks on it. The goal is to fill the blank spaces with suitable numbers. These numbers can be filled keeping in mind some rules. The rule for filling these empty spaces is that the number should not appear in the same row, same column or in the same 3 3 grid.


How I Solved Sudoku With a Business Rules Engine - KDnuggets

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On a family trip a few months back, I was flipping through an airline magazine and landed on the puzzles page. There were three puzzles, "Easy", "Medium", and "Hard". At the top of the page a word that would become my obsession over the next couple of months: "Sudoku". I had heard about Sudoku puzzles, but I had never really considered trying one. I grabbed a pencil from one of the kids and started with the "Easy" puzzle. It took me quite some time (and I tore the paper in one spot after erasing too many times) but I eventually completed the puzzle.


Automatic Sudoku (Number Place) Solver with Digit Recognition and Integer Linear Programming

#artificialintelligence

Sudoku is a logic-based number placement puzzle that consists of 81 cells which are divided into 9 columns, rows and blocks. The goal of this game is to fill out each cells with numbers 1–9 so that there are no repeating numbers in each row, column and blocks. In this post, I aim to introduce a digit recognition and integer linear programming based automatic sudoku solver that uses the following: Keras (based on the MNIST database [1]) and OpenCV for digit recognition and PuLP for integer linear programming. The database is also widely used for training and testing in the field of machine learning. In this section, I explain the overview of image processing for digit recognition.