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 Scientific Discovery


Notes on a New Philosophy of Empirical Science

arXiv.org Machine Learning

This book presents a methodology and philosophy of empirical science based on large scale lossless data compression. In this view a theory is scientific if it can be used to build a data compression program, and it is valuable if it can compress a standard benchmark database to a small size, taking into account the length of the compressor itself. This methodology therefore includes an Occam principle as well as a solution to the problem of demarcation. Because of the fundamental difficulty of lossless compression, this type of research must be empirical in nature: compression can only be achieved by discovering and characterizing empirical regularities in the data. Because of this, the philosophy provides a way to reformulate fields such as computer vision and computational linguistics as empirical sciences: the former by attempting to compress databases of natural images, the latter by attempting to compress large text databases. The book argues that the rigor and objectivity of the compression principle should set the stage for systematic progress in these fields. The argument is especially strong in the context of computer vision, which is plagued by chronic problems of evaluation. The book also considers the field of machine learning. Here the traditional approach requires that the models proposed to solve learning problems be extremely simple, in order to avoid overfitting. However, the world may contain intrinsically complex phenomena, which would require complex models to understand. The compression philosophy can justify complex models because of the large quantity of data being modeled (if the target database is 100 Gb, it is easy to justify a 10 Mb model). The complex models and abstractions learned on the basis of the raw data (images, language, etc) can then be reused to solve any specific learning problem, such as face recognition or machine translation.


A novel family of non-parametric cumulative based divergences for point processes

Neural Information Processing Systems

Hypothesis testing on point processes has several applications such as model fitting, plasticity detection, and non-stationarity detection. Standard tools for hypothesis testing include tests on mean firing rate and time varying rate function. However, these statistics do not fully describe a point process and thus the tests can be misleading. In this paper, we introduce a family of non-parametric divergence measures for hypothesis testing. We extend the traditional Kolmogorov--Smirnov and Cramer--von-Mises tests for point process via stratification. The proposed divergence measures compare the underlying probability structure and, thus, is zero if and only if the point processes are the same. This leads to a more robust test of hypothesis. We prove consistency and show that these measures can be efficiently estimated from data. We demonstrate an application of using the proposed divergence as a cost function to find optimally matched spike trains.


Multiple Hypothesis Testing in Pattern Discovery

arXiv.org Machine Learning

The problem of multiple hypothesis testing arises when there are more than one hypothesis to be tested simultaneously for statistical significance. This is a very common situation in many data mining applications. For instance, assessing simultaneously the significance of all frequent itemsets of a single dataset entails a host of hypothesis, one for each itemset. A multiple hypothesis testing method is needed to control the number of false positives (Type I error). Our contribution in this paper is to extend the multiple hypothesis framework to be used with a generic data mining algorithm. We provide a method that provably controls the family-wise error rate (FWER, the probability of at least one false positive) in the strong sense. We evaluate the performance of our solution on both real and generated data. The results show that our method controls the FWER while maintaining the power of the test.


Evaluating Abductive Hypotheses using an EM Algorithm on BDDs

AAAI Conferences

Abductive inference is an important AI reasoning technique to find explanations of observations, and has recently been applied to scientific discovery.ย  To find best hypotheses among many logically possible hypotheses, we need to evaluate hypotheses obtained from the process of hypothesis generation.ย  We propose an abductive inference architecture combined with an EM algorithm working on binary decision diagrams (BDDs).ย  This work opens a way of applying BDDs to compress multiple hypotheses and to select most probable ones from them.ย  An implemented system has been applied to inference of inhibition in metabolic pathways in the domain of systems biology.


Simultaneous Discovery of Conservation Laws and Hidden Particles With Smith Matrix Decomposition

AAAI Conferences

Particle physics experiments, like the Large Hadron Collider in Geneva, can generate thousands of data points listing detected particle reactions. An important learning task is to analyze the reaction data for evidence of conserved quantities and hidden particles. This task involves latent structure in two ways: first, hypothesizing hidden quantities whose conservation determines which reactions occur, and second, hypothesizing the presence of hidden particles. We model this problem in the classic linear algebra framework of automated scientific discovery due to Valdes-Perez, Zytkow and Simon, where both reaction data and conservation laws are represented as matrices. We introduce a new criterion for selecting a matrix model for reaction data: find hidden particles and conserved quantities that rule out as many interactions among the nonhidden particles as possible. A polynomial-time algorithm for optimizing this criterion is based on the new theorem that hidden particles are required if and only if the Smith Normal Form of the reaction matrix R contains entries other than 0 or 1. To our knowledge this is the first application of Smith matrix decomposition to a problem in AI. Using data from particle accelerators, we compare our algorithm to the main model of particles in physics, known as the Standard Model: our algorithm discovers conservation laws that are equivalent to those in the Standard Model, and indicates the presence of aย  hidden particle (the electron antineutrino) in accordance with the Standard Model.


Sequential Hypothesis Testing under Stochastic Deadlines

Neural Information Processing Systems

Most models of decision-making in neuroscience assume an infinite horizon, which yields an optimal solution that integrates evidence up to a fixed decision threshold; however, under most experimental as well as naturalistic behavioral settings, the decision has to be made before some finite deadline, which is often experienced as a stochastic quantity, either due to variable external constraints or internal timing uncertainty. In this work, we formulate this problem as sequential hypothesis testing under a stochastic horizon. We use dynamic programming tools to show that, for a large class of deadline distributions, the Bayes-optimal solution requires integrating evidence up to a threshold that declines monotonically over time. We use numerical simulations to illustrate the optimal policy in the special cases of a fixed deadline and one that is drawn from a gamma distribution.


Sequential Hypothesis Testing under Stochastic Deadlines

Neural Information Processing Systems

Most models of decision-making in neuroscience assume an infinite horizon, which yields an optimal solution that integrates evidence up to a fixed decision threshold; however, under most experimental as well as naturalistic behavioral settings, the decision has to be made before some finite deadline, which is often experienced as a stochastic quantity, either due to variable external constraints or internal timing uncertainty. In this work, we formulate this problem as sequential hypothesis testing under a stochastic horizon. We use dynamic programming tools to show that, for a large class of deadline distributions, the Bayes-optimal solution requires integrating evidence up to a threshold that declines monotonically over time. We use numerical simulations to illustrate the optimal policy in the special cases of a fixed deadline and one that is drawn from a gamma distribution.


Sequential Hypothesis Testing under Stochastic Deadlines

Neural Information Processing Systems

Most models of decision-making in neuroscience assume an infinite horizon, which yields an optimal solution that integrates evidence up to a fixed decision threshold; however, under most experimental as well as naturalistic behavioral settings, the decision has to be made before some finite deadline, which is often experienced as a stochastic quantity, either due to variable external constraints or internal timing uncertainty. In this work, we formulate this problem as sequential hypothesis testing under a stochastic horizon. We use dynamic programming tools to show that, for a large class of deadline distributions, the Bayes-optimal solution requires integrating evidence up to a threshold that declines monotonically over time. We use numerical simulations to illustrate the optimal policy in the special cases of a fixed deadline and one that is drawn from a gamma distribution.


Toward Automated Discovery in the Biological Sciences

AI Magazine

Knowledge discovery programs in the biological sciences require flexibility in the use of symbolic data and semantic information. Because of the volume of nonnumeric, as well as numeric, data, the programs must be able to explore a large space of possibly interesting relationships to discover those that are novel and interesting. Thus, the framework for the discovery program must facilitate proposing and selecting the next task to perform and performing the selected tasks. The framework we describe, called the agenda- and justificationbased framework, has several properties that are desirable in semiautonomous discovery systems: It provides a mechanism for estimating the plausibility of tasks, it uses heuristics to propose and perform tasks, and it facilitates the encoding of general discovery strategies and the use of background knowledge. We have implemented the framework and our heuristics in a prototype program, HAMB, and have evaluated them in the domain of protein crystallization. Our results demonstrate that both reasons given for performing tasks and estimates of the interestingness of the concepts and hypotheses examined by HAMB contribute to its performance and that the program can discover novel, interesting relationships in biological data.


Creativity at the Metalevel: AAAI-2000 Presidential Address

AI Magazine

Creativity is sometimes taken to be an inexplicable aspect of human activity. By summarizing a considerable body of literature on creativity, I hope to show how to turn some of the best ideas about creativity into programs that are demonstrably more creative than any we have seen to date. I believe the key to building more creative programs is to give them the ability to reflect on and modify their own frameworks and criteria. That is, I believe that the key to creativity is at the metalevel.