We propose reinforcement learning to control the dynamical self-assembly of the dodecagonal quasicrystal (DDQC) from patchy particles. The patchy particles have anisotropic interactions with other particles and form DDQC. However, their structures at steady states are significantly influenced by the kinetic pathways of their structural formation. We estimate the best policy of temperature control trained by the Q-learning method and demonstrate that we can generate DDQC with few defects using the estimated policy. The temperature schedule obtained by reinforcement learning can reproduce the desired structure more efficiently than the conventional pre-fixed temperature schedule, such as annealing. To clarify the success of the learning, we also analyse a simple model describing the kinetics of structural changes through the motion in a triple-well potential. We have found that reinforcement learning autonomously discovers the critical temperature at which structural fluctuations enhance the chance of forming a globally stable state. The estimated policy guides the system toward the critical temperature to assist the formation of DDQC.
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In this article we consider an aggregate loss model with dependent losses. The losses occurrence process is governed by a two-state Markovian arrival process (MAP2), a Markov renewal process process that allows for (1) correlated inter-losses times, (2) non-exponentially distributed inter-losses times and, (3) overdisperse losses counts. Some quantities of interest to measure persistence in the loss occurrence process are obtained. Given a real operational risk database, the aggregate loss model is estimated by fitting separately the inter-losses times and severities. The MAP2 is estimated via direct maximization of the likelihood function, and severities are modeled by the heavy-tailed, double-Pareto Lognormal distribution. In comparison with the fit provided by the Poisson process, the results point out that taking into account the dependence and overdispersion in the inter-losses times distribution leads to higher capital charges.
Motivated by the desire to understand stochastic algorithms for nonconvex optimization that are robust to their hyperparameter choices, we analyze a mini-batched prox-linear iterative algorithm for the problem of recovering an unknown rank-1 matrix from rank-1 Gaussian measurements corrupted by noise. We derive a deterministic recursion that predicts the error of this method and show, using a non-asymptotic framework, that this prediction is accurate for any batch-size and a large range of step-sizes. In particular, our analysis reveals that this method, though stochastic, converges linearly from a local initialization with a fixed step-size to a statistical error floor. Our analysis also exposes how the batch-size, step-size, and noise level affect the (linear) convergence rate and the eventual statistical estimation error, and we demonstrate how to use our deterministic predictions to perform hyperparameter tuning (e.g. step-size and batch-size selection) without ever running the method. On a technical level, our analysis is enabled in part by showing that the fluctuations of the empirical iterates around our deterministic predictions scale with the error of the previous iterate.
A rectangulation is a decomposition of a rectangle into finitely many rectangles. Via natural equivalence relations, rectangulations can be seen as combinatorial objects with a rich structure, with links to lattice congruences, flip graphs, polytopes, lattice paths, Hopf algebras, etc. In this paper, we first revisit the structure of the respective equivalence classes: weak rectangulations that preserve rectangle-segment adjacencies, and strong rectangulations that preserve rectangle-rectangle adjacencies. We thoroughly investigate posets defined by adjacency in rectangulations of both kinds, and unify and simplify known bijections between rectangulations and permutation classes. This yields a uniform treatment of mappings between permutations and rectangulations that unifies the results from earlier contributions, and emphasizes parallelism and differences between the weak and the strong cases. Then, we consider the special case of guillotine rectangulations, and prove that they can be characterized - under all known mappings between permutations and rectangulations - by avoidance of two mesh patterns that correspond to "windmills" in rectangulations. This yields new permutation classes in bijection with weak guillotine rectangulations, and the first known permutation class in bijection with strong guillotine rectangulations. Finally, we address enumerative issues and prove asymptotic bounds for several families of strong rectangulations.
Data generation remains a bottleneck in training surrogate models to predict molecular properties. We demonstrate that multitask Gaussian process regression overcomes this limitation by leveraging both expensive and cheap data sources. In particular, we consider training sets constructed from coupled-cluster (CC) and density function theory (DFT) data. We report that multitask surrogates can predict at CC level accuracy with a reduction to data generation cost by over an order of magnitude. Of note, our approach allows the training set to include DFT data generated by a heterogeneous mix of exchange-correlation functionals without imposing any artificial hierarchy on functional accuracy. More generally, the multitask framework can accommodate a wider range of training set structures -- including full disparity between the different levels of fidelity -- than existing kernel approaches based on $\Delta$-learning, though we show that the accuracy of the two approaches can be similar. Consequently, multitask regression can be a tool for reducing data generation costs even further by opportunistically exploiting existing data sources.
There is a mystery at the heart of operator learning: how can one recover a non-self-adjoint operator from data without probing the adjoint? Current practical approaches suggest that one can accurately recover an operator while only using data generated by the forward action of the operator without access to the adjoint. However, naively, it seems essential to sample the action of the adjoint. In this paper, we partially explain this mystery by proving that without querying the adjoint, one can approximate a family of non-self-adjoint infinite-dimensional compact operators via projection onto a Fourier basis. We then apply the result to recovering Green's functions of elliptic partial differential operators and derive an adjoint-free sample complexity bound. While existing theory justifies low sample complexity in operator learning, ours is the first adjoint-free analysis that attempts to close the gap between theory and practice.
Executive functioning is a cognitive process that enables humans to plan, organize, and regulate their behavior in a goal-directed manner. Understanding and classifying the changes in executive functioning after longitudinal interventions (like transcranial direct current stimulation (tDCS)) has not been explored in the literature. This study employs functional connectivity and machine learning algorithms to classify executive functioning performance post-tDCS. Fifty subjects were divided into experimental and placebo control groups. EEG data was collected while subjects performed an executive functioning task on Day 1. The experimental group received tDCS during task training from Day 2 to Day 8, while the control group received sham tDCS. On Day 10, subjects repeated the tasks specified on Day 1. Different functional connectivity metrics were extracted from EEG data and eventually used for classifying executive functioning performance using different machine learning algorithms. Results revealed that a novel combination of partial directed coherence and multi-layer perceptron (along with recursive feature elimination) resulted in a high classification accuracy of 95.44%. We discuss the implications of our results in developing real-time neurofeedback systems for assessing and enhancing executive functioning performance post-tDCS administration.
With the adoption of machine learning into routine clinical practice comes the need for Explainable AI methods tailored to medical applications. Shapley values have sparked wide interest for locally explaining models. Here, we demonstrate their interpretation strongly depends on both the summary statistic and the estimator for it, which in turn define what we identify as an 'anchor point'. We show that the convention of using a mean anchor point may generate misleading interpretations for survival analysis and introduce median-SHAP, a method for explaining black-box models predicting individual survival times.
Most state-of-the-art machine learning techniques revolve around the optimisation of loss functions. Defining appropriate loss functions is therefore critical to successfully solving problems in this field. We present a survey of the most commonly used loss functions for a wide range of different applications, divided into classification, regression, ranking, sample generation and energy based modelling. Overall, we introduce 33 different loss functions and we organise them into an intuitive taxonomy. Each loss function is given a theoretical backing and we describe where it is best used. This survey aims to provide a reference of the most essential loss functions for both beginner and advanced machine learning practitioners.
Graph-centric artificial intelligence (graph AI) has achieved remarkable success in modeling interacting systems prevalent in nature, from dynamical systems in biology to particle physics. The increasing heterogeneity of data calls for graph neural architectures that can combine multiple inductive biases. However, combining data from various sources is challenging because appropriate inductive bias may vary by data modality. Multimodal learning methods fuse multiple data modalities while leveraging cross-modal dependencies to address this challenge. Here, we survey 140 studies in graph-centric AI and realize that diverse data types are increasingly brought together using graphs and fed into sophisticated multimodal models. These models stratify into image-, language-, and knowledge-grounded multimodal learning. We put forward an algorithmic blueprint for multimodal graph learning based on this categorization. The blueprint serves as a way to group state-of-the-art architectures that treat multimodal data by choosing appropriately four different components. This effort can pave the way for standardizing the design of sophisticated multimodal architectures for highly complex real-world problems.
Deep learning is usually described as an experiment-driven field under continuous criticizes of lacking theoretical foundations. This problem has been partially fixed by a large volume of literature which has so far not been well organized. This paper reviews and organizes the recent advances in deep learning theory. The literature is categorized in six groups: (1) complexity and capacity-based approaches for analyzing the generalizability of deep learning; (2) stochastic differential equations and their dynamic systems for modelling stochastic gradient descent and its variants, which characterize the optimization and generalization of deep learning, partially inspired by Bayesian inference; (3) the geometrical structures of the loss landscape that drives the trajectories of the dynamic systems; (4) the roles of over-parameterization of deep neural networks from both positive and negative perspectives; (5) theoretical foundations of several special structures in network architectures; and (6) the increasingly intensive concerns in ethics and security and their relationships with generalizability.
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