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Register a new userPattern Decomposition with Complex Combinatorial Constraints: Application to Materials Discovery
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Added by
Stefano Ermon
Publication date
2014
fields
Informatics Engineering
and research's language is
English
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Identifying important components or factors in large amounts of noisy data is a key problem in machine learning and data mining. Motivated by a pattern decomposition problem in materials discovery, aimed at discovering new materials for renewable energy, e.g. for fuel and solar cells, we introduce CombiFD, a framework for factor based pattern decomposition that allows the incorporation of a-priori knowledge as constraints, including complex combinatorial constraints. In addition, we propose a new pattern decomposition algorithm, called AMIQO, based on solving a sequence of (mixed-integer) quadratic programs. Our approach considerably outperforms the state of the art on the materials discovery problem, scaling to larger datasets and recovering more precise and physically meaningful decompositions. We also show the effectiveness of our approach for enforcing background knowledge on other application domains.
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The aim of this paper is to show the interest in fitting features with an $alpha$-stable distribution to classify imperfect data. The supervised pattern recognition is thus based on the theory of continuous belief functions, which is a way to consider imprecision and uncertainty of data. The distributions of features are supposed to be unimodal and estimated by a single Gaussian and $alpha$-stable model. Experimental results are first obtained from synthetic data by combining two features of one dimension and by considering a vector of two features. Mass functions are calculated from plausibility functions by using the generalized Bayes theorem. The same study is applied to the automatic classification of three types of sea floor (rock, silt and sand) with features acquired by a mono-beam echo-sounder. We evaluate the quality of the $alpha$-stable model and the Gaussian model by analyzing qualitative results, using a Kolmogorov-Smirnov test (K-S test), and quantitative results with classification rates. The performances of the belief classifier are compared with a Bayesian approach.
High-Throughput materials discovery involves the rapid synthesis, measurement, and characterization of many different but structurally-related materials. A key problem in materials discovery, the phase map identification problem, involves the determination of the crystal phase diagram from the materials composition and structural characterization data. We present Phase-Mapper, a novel AI platform to solve the phase map identification problem that allows humans to interact with both the data and products of AI algorithms, including the incorporation of human feedback to constrain or initialize solutions. Phase-Mapper affords incorporation of any spectral demixing algorithm, including our novel solver, AgileFD, which is based on a convolutive non-negative matrix factorization algorithm. AgileFD can incorporate constraints to capture the physics of the materials as well as human feedback. We compare three solver variants with previously proposed methods in a large-scale experiment involving 20 synthetic systems, demonstrating the efficacy of imposing physical constrains using AgileFD. Phase-Mapper has also been used by materials scientists to solve a wide variety of phase diagrams, including the previously unsolved Nb-Mn-V oxide system, which is provided here as an illustrative example.
The ability to perform causal and counterfactual reasoning are central properties of human intelligence. Decision-making systems that can perform these types of reasoning have the potential to be more generalizable and interpretable. Simulations have helped advance the state-of-the-art in this domain, by providing the ability to systematically vary parameters (e.g., confounders) and generate examples of the outcomes in the case of counterfactual scenarios. However, simulating complex temporal causal events in multi-agent scenarios, such as those that exist in driving and vehicle navigation, is challenging. To help address this, we present a high-fidelity simulation environment that is designed for developing algorithms for causal discovery and counterfactual reasoning in the safety-critical context. A core component of our work is to introduce textit{agency}, such that it is simple to define and create complex scenarios using high-level definitions. The vehicles then operate with agency to complete these objectives, meaning low-level behaviors need only be controlled if necessary. We perform experiments with three state-of-the-art methods to create baselines and highlight the affordances of this environment. Finally, we highlight challenges and opportunities for future work.
Typical reinforcement learning (RL) agents learn to complete tasks specified by reward functions tailored to their domain. As such, the policies they learn do not generalize even to similar domains. To address this issue, we develop a framework through which a deep RL agent learns to generalize policies from smaller, simpler domains to more complex ones using a recurrent attention mechanism. The task is presented to the agent as an image and an instruction specifying the goal. This meta-controller guides the agent towards its goal by designing a sequence of smaller subtasks on the part of the state space within the attention, effectively decomposing it. As a baseline, we consider a setup without attention as well. Our experiments show that the meta-controller learns to create subgoals within the attention.
The growing popularity of wearable sensors has generated large quantities of temporal physiological and activity data. Ability to analyze this data offers new opportunities for real-time health monitoring and forecasting. However, temporal physiological data presents many analytic challenges: the data is noisy, contains many missing values, and each series has a different length. Most methods proposed for time series analysis and classification do not handle datasets with these characteristics nor do they offer interpretability and explainability, a critical requirement in the health domain. We propose an unsupervised method for learning representations of time series based on common patterns identified within them. The patterns are, interpretable, variable in length, and extracted using Byte Pair Encoding compression technique. In this way the method can capture both long-term and short-term dependencies present in the data. We show that this method applies to both univariate and multivariate time series and beats state-of-the-art approaches on a real world dataset collected from wearable sensors.
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