Inference principles are postulated within statistics, they are not usually derived from any underlying physical constraints on real world observers. An exception to this rule is that in the context of partially observable information engines decision making can be based solely on physical arguments. An inference principle can be derived from minimization of the lower bound on average dissipation [Phys. Rev. Lett., 124(5), 050601], which is achievable with a quasi-static process. Thermodynamically rational decision strategies can be computed algorithmically with the resulting approach. Here, we use this to study an example of binary decision making under uncertainty that is very simple, yet just interesting enough to be non-trivial: observations are either entirely uninformative, or they carry complete certainty about the variable that needs to be known for successful energy harvesting. Solutions found algorithmically can be expressed in terms of parameterized soft partitions of the observable space. This allows for their interpretation, as well as for the analytical calculation of all quantities that characterize the decision problem and the thermodynamically rational strategies.
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Quantum computing has recently emerged as a transformative technology. Yet, its promised advantages rely on efficiently translating quantum operations into viable physical realizations. In this work, we use generative machine learning models, specifically denoising diffusion models (DMs), to facilitate this transformation. Leveraging text-conditioning, we steer the model to produce desired quantum operations within gate-based quantum circuits. Notably, DMs allow to sidestep during training the exponential overhead inherent in the classical simulation of quantum dynamics -- a consistent bottleneck in preceding ML techniques. We demonstrate the model's capabilities across two tasks: entanglement generation and unitary compilation. The model excels at generating new circuits and supports typical DM extensions such as masking and editing to, for instance, align the circuit generation to the constraints of the targeted quantum device. Given their flexibility and generalization abilities, we envision DMs as pivotal in quantum circuit synthesis, enhancing both practical applications but also insights into theoretical quantum computation.
Coordinate denoising is a promising 3D molecular pre-training method, which has achieved remarkable performance in various downstream drug discovery tasks. Theoretically, the objective is equivalent to learning the force field, which is revealed helpful for downstream tasks. Nevertheless, there are two challenges for coordinate denoising to learn an effective force field, i.e. low coverage samples and isotropic force field. The underlying reason is that molecular distributions assumed by existing denoising methods fail to capture the anisotropic characteristic of molecules. To tackle these challenges, we propose a novel hybrid noise strategy, including noises on both dihedral angel and coordinate. However, denoising such hybrid noise in a traditional way is no more equivalent to learning the force field. Through theoretical deductions, we find that the problem is caused by the dependency of the input conformation for covariance. To this end, we propose to decouple the two types of noise and design a novel fractional denoising method (Frad), which only denoises the latter coordinate part. In this way, Frad enjoys both the merits of sampling more low-energy structures and the force field equivalence. Extensive experiments show the effectiveness of Frad in molecular representation, with a new state-of-the-art on 9 out of 12 tasks of QM9 and on 7 out of 8 targets of MD17.
A new two-parameter discrete distribution, namely the PoiG distribution is derived by the convolution of a Poisson variate and an independently distributed geometric random variable. This distribution generalizes both the Poisson and geometric distributions and can be used for modelling over-dispersed as well as equi-dispersed count data. A number of important statistical properties of the proposed count model, such as the probability generating function, the moment generating function, the moments, the survival function and the hazard rate function. Monotonic properties are studied, such as the log concavity and the stochastic ordering are also investigated in detail. Method of moment and the maximum likelihood estimators of the parameters of the proposed model are presented. It is envisaged that the proposed distribution may prove to be useful for the practitioners for modelling over-dispersed count data compared to its closest competitors.
To improve the predictability of complex computational models in the experimentally-unknown domains, we propose a Bayesian statistical machine learning framework utilizing the Dirichlet distribution that combines results of several imperfect models. This framework can be viewed as an extension of Bayesian stacking. To illustrate the method, we study the ability of Bayesian model averaging and mixing techniques to mine nuclear masses. We show that the global and local mixtures of models reach excellent performance on both prediction accuracy and uncertainty quantification and are preferable to classical Bayesian model averaging. Additionally, our statistical analysis indicates that improving model predictions through mixing rather than mixing of corrected models leads to more robust extrapolations.
Large-sample Bayesian analogs exist for many frequentist methods, but are less well-known for the widely-used 'sandwich' or 'robust' variance estimates. We review existing approaches to Bayesian analogs of sandwich variance estimates and propose a new analog, as the Bayes rule under a form of balanced loss function, that combines elements of standard parametric inference with fidelity of the data to the model. Our development is general, for essentially any regression setting with independent outcomes. Being the large-sample equivalent of its frequentist counterpart, we show by simulation that Bayesian robust standard error estimates can faithfully quantify the variability of parameter estimates even under model misspecification -- thus retaining the major attraction of the original frequentist version. We demonstrate our Bayesian analog of standard error estimates when studying the association between age and systolic blood pressure in NHANES.
In this work, we present new proofs of convergence for Plug-and-Play (PnP) algorithms. PnP methods are efficient iterative algorithms for solving image inverse problems where regularization is performed by plugging a pre-trained denoiser in a proximal algorithm, such as Proximal Gradient Descent (PGD) or Douglas-Rachford Splitting (DRS). Recent research has explored convergence by incorporating a denoiser that writes exactly as a proximal operator. However, the corresponding PnP algorithm has then to be run with stepsize equal to $1$. The stepsize condition for nonconvex convergence of the proximal algorithm in use then translates to restrictive conditions on the regularization parameter of the inverse problem. This can severely degrade the restoration capacity of the algorithm. In this paper, we present two remedies for this limitation. First, we provide a novel convergence proof for PnP-DRS that does not impose any restrictions on the regularization parameter. Second, we examine a relaxed version of the PGD algorithm that converges across a broader range of regularization parameters. Our experimental study, conducted on deblurring and super-resolution experiments, demonstrate that both of these solutions enhance the accuracy of image restoration.
To quantify uncertainty, conformal prediction methods are gaining continuously more interest and have already been successfully applied to various domains. However, they are difficult to apply to time series as the autocorrelative structure of time series violates basic assumptions required by conformal prediction. We propose HopCPT, a novel conformal prediction approach for time series that not only copes with temporal structures but leverages them. We show that our approach is theoretically well justified for time series where temporal dependencies are present. In experiments, we demonstrate that our new approach outperforms state-of-the-art conformal prediction methods on multiple real-world time series datasets from four different domains.
Estimating the conditional mean function that relates predictive covariates to a response variable of interest is a fundamental task in economics and statistics. In this manuscript, we propose some general nonparametric regression approaches that are widely applicable based on a simple yet significant decomposition of nonparametric functions into a semiparametric model with shape-restricted components. For instance, we observe that every Lipschitz function can be expressed as a sum of a monotone function and a linear function. We implement well-established shape-restricted estimation procedures, such as isotonic regression, to handle the ``nonparametric" components of the true regression function and combine them with a simple sample-splitting procedure to estimate the parametric components. The resulting estimators inherit several favorable properties from the shape-restricted regression estimators. Notably, it is practically tuning parameter free, converges at the minimax optimal rate, and exhibits an adaptive rate when the true regression function is ``simple". We also confirm these theoretical properties and compare the practice performance with existing methods via a series of numerical studies.
We explore the fundamental problem of sorting through the lens of learning-augmented algorithms, where algorithms can leverage possibly erroneous predictions to improve their efficiency. We consider two different settings: In the first setting, each item is provided a prediction of its position in the sorted list. In the second setting, we assume there is a "quick-and-dirty" way of comparing items, in addition to slow-and-exact comparisons. For both settings, we design new and simple algorithms using only $O(\sum_i \log \eta_i)$ exact comparisons, where $\eta_i$ is a suitably defined prediction error for the $i$th element. In particular, as the quality of predictions deteriorates, the number of comparisons degrades smoothly from $O(n)$ to $O(n\log n)$. We prove that the comparison complexity is theoretically optimal with respect to the examined error measures. An experimental evaluation against existing adaptive and non-adaptive sorting algorithms demonstrates the potential of applying learning-augmented algorithms in sorting tasks.
Conventional entity typing approaches are based on independent classification paradigms, which make them difficult to recognize inter-dependent, long-tailed and fine-grained entity types. In this paper, we argue that the implicitly entailed extrinsic and intrinsic dependencies between labels can provide critical knowledge to tackle the above challenges. To this end, we propose \emph{Label Reasoning Network(LRN)}, which sequentially reasons fine-grained entity labels by discovering and exploiting label dependencies knowledge entailed in the data. Specifically, LRN utilizes an auto-regressive network to conduct deductive reasoning and a bipartite attribute graph to conduct inductive reasoning between labels, which can effectively model, learn and reason complex label dependencies in a sequence-to-set, end-to-end manner. Experiments show that LRN achieves the state-of-the-art performance on standard ultra fine-grained entity typing benchmarks, and can also resolve the long tail label problem effectively.
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