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A Bayesian machine scientist to aid in the solution of challenging scientific problems

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TLDR
A Bayesian machine scientist is introduced, which establishes the plausibility of models using explicit approximations to the exact marginal posterior over models and establishes its prior expectations about models by learning from a large empirical corpus of mathematical expressions.
Abstract
Closed-form, interpretable mathematical models have been instrumental for advancing our understanding of the world; with the data revolution, we may now be in a position to uncover new such models for many systems from physics to the social sciences. However, to deal with increasing amounts of data, we need "machine scientists" that are able to extract these models automatically from data. Here, we introduce a Bayesian machine scientist, which establishes the plausibility of models using explicit approximations to the exact marginal posterior over models and establishes its prior expectations about models by learning from a large empirical corpus of mathematical expressions. It explores the space of models using Markov chain Monte Carlo. We show that this approach uncovers accurate models for synthetic and real data and provides out-of-sample predictions that are more accurate than those of existing approaches and of other nonparametric methods.

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Citations
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Proceedings ArticleDOI

End-to-end symbolic regression with transformers

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Statistical inference links data and theory in network science

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Fundamental limits to learning closed-form mathematical models from data

TL;DR: In this paper , the authors show that the model-learning problem displays a transition from a low-noise phase in which the true model can be learned, to a phase where the observation noise is too high for the real model to be learned by any method.
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Simplifying Polylogarithms with Machine Learning

TL;DR: This work considers both a reinforcement learning approach, where the identities are analogous to moves in a game, and a transformer network approach,Where the problem is viewed analogously to a language-translation task, which appears more powerful and holds promise for practical use in symbolic manipulation tasks in mathematical physics.
References
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TL;DR: In this paper, the problem of selecting one of a number of models of different dimensions is treated by finding its Bayes solution, and evaluating the leading terms of its asymptotic expansion.
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Equation of state calculations by fast computing machines

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Information Theory and Statistical Mechanics. II

TL;DR: In this article, the authors consider statistical mechanics as a form of statistical inference rather than as a physical theory, and show that the usual computational rules, starting with the determination of the partition function, are an immediate consequence of the maximum-entropy principle.
Journal ArticleDOI

NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations

TL;DR: An overview of NWChem is provided focusing primarily on the core theoretical modules provided by the code and their parallel performance, as well as Scalable parallel implementations and modular software design enable efficient utilization of current computational architectures.
Journal ArticleDOI

An equation for continuous chaos

TL;DR: A prototype equation to the Lorenz model of turbulence contains just one (second-order) nonlinearity in one variable as mentioned in this paper, which allows for a "folded" Poincare map (horseshoe map).
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