Toward Compact, Numerically Stable Machine Learning Functions for Chemical Kinetics

2021 ◽  
Author(s):  
Alisha J. Sharma ◽  
Ryan F. Johnson ◽  
Adam Moses ◽  
David A. Kessler
Author(s):  
Renan Souza ◽  
Celio Trois ◽  
Rogerio Turchetti ◽  
Magnos Martinello ◽  
Joao Henrique G. Correa ◽  
...  

Information ◽  
2019 ◽  
Vol 10 (8) ◽  
pp. 261 ◽  
Author(s):  
Lu

An important problem in machine learning is that, when using more than two labels, it is very difficult to construct and optimize a group of learning functions that are still useful when the prior distribution of instances is changed. To resolve this problem, semantic information G theory, Logical Bayesian Inference (LBI), and a group of Channel Matching (CM) algorithms are combined to form a systematic solution. A semantic channel in G theory consists of a group of truth functions or membership functions. In comparison with the likelihood functions, Bayesian posteriors, and Logistic functions that are typically used in popular methods, membership functions are more convenient to use, providing learning functions that do not suffer the above problem. In Logical Bayesian Inference (LBI), every label is independently learned. For multilabel learning, we can directly obtain a group of optimized membership functions from a large enough sample with labels, without preparing different samples for different labels. Furthermore, a group of Channel Matching (CM) algorithms are developed for machine learning. For the Maximum Mutual Information (MMI) classification of three classes with Gaussian distributions in a two-dimensional feature space,only 2–3 iterations are required for the mutual information between three classes and three labels to surpass 99% of the MMI for most initial partitions For mixture models, the Expectation-Maximization (EM) algorithm is improved to form the CM-EM algorithm, which can outperform the EM algorithm when the mixture ratios are imbalanced, or when local convergence exists. The CM iteration algorithm needs to combine with neural networks for MMI classification in high-dimensional feature spaces. LBI needs further investigation for the unification of statistics and logic.


2021 ◽  
Author(s):  
Changhae Andrew Kim ◽  
Nathan D. Ricke ◽  
Troy Van Voorhis

2020 ◽  
Vol 34 (02) ◽  
pp. 1444-1451
Author(s):  
Emir Demirovi? ◽  
Peter J. Stuckey ◽  
Tias Guns ◽  
James Bailey ◽  
Christopher Leckie ◽  
...  

We study the predict+optimise problem, where machine learning and combinatorial optimisation must interact to achieve a common goal. These problems are important when optimisation needs to be performed on input parameters that are not fully observed but must instead be estimated using machine learning. We provide a novel learning technique for predict+optimise to directly reason about the underlying combinatorial optimisation problem, offering a meaningful integration of machine learning and optimisation. This is done by representing the combinatorial problem as a piecewise linear function parameterised by the coefficients of the learning model and then iteratively performing coordinate descent on the learning coefficients. Our approach is applicable to linear learning functions and any optimisation problem solvable by dynamic programming. We illustrate the effectiveness of our approach on benchmarks from the literature.


2021 ◽  
Author(s):  
Changhae Andrew Kim ◽  
Nathan D. Ricke ◽  
Troy Van Voorhis

2021 ◽  
Vol 155 (14) ◽  
pp. 144107
Author(s):  
Changhae Andrew Kim ◽  
Nathan D. Ricke ◽  
Troy Van Voorhis

2014 ◽  
Vol 11 (91) ◽  
pp. 20130505 ◽  
Author(s):  
Alejandro F. Villaverde ◽  
Julio R. Banga

The interplay of mathematical modelling with experiments is one of the central elements in systems biology. The aim of reverse engineering is to infer, analyse and understand, through this interplay, the functional and regulatory mechanisms of biological systems. Reverse engineering is not exclusive of systems biology and has been studied in different areas, such as inverse problem theory, machine learning, nonlinear physics, (bio)chemical kinetics, control theory and optimization, among others. However, it seems that many of these areas have been relatively closed to outsiders. In this contribution, we aim to compare and highlight the different perspectives and contributions from these fields, with emphasis on two key questions: (i) why are reverse engineering problems so hard to solve, and (ii) what methods are available for the particular problems arising from systems biology?


2020 ◽  
Vol 43 ◽  
Author(s):  
Myrthe Faber

Abstract Gilead et al. state that abstraction supports mental travel, and that mental travel critically relies on abstraction. I propose an important addition to this theoretical framework, namely that mental travel might also support abstraction. Specifically, I argue that spontaneous mental travel (mind wandering), much like data augmentation in machine learning, provides variability in mental content and context necessary for abstraction.


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