The use of mathematical models to make predictions about tumor growth and response to treatment has become increasingly more prevalent in the clinical setting. The level of complexity within these models ranges broadly, and the calibration of more complex models correspondingly requires more detailed clinical data. This raises questions about how much data should be collected and when, in order to minimize the total amount of data used and the time until a model can be calibrated accurately. To address these questions, we propose a Bayesian information-theoretic procedure, using a gradient-based score function to determine the optimal data collection times for model calibration. The novel score function introduced in this work eliminates the need for a weight parameter used in a previous study's score function, while still yielding accurate and efficient model calibration using even fewer scans on a sample set of synthetic data, simulating tumors of varying levels of radiosensitivity. We also conduct a robust analysis of the calibration accuracy and certainty, using both error and uncertainty metrics. Unlike the error analysis of the previous study, the inclusion of uncertainty analysis in this work|as a means for deciding when the algorithm can be terminated|provides a more realistic option for clinical decision-making, since it does not rely on data that will be collected later in time.
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We introduce a new constrained optimization method for policy gradient reinforcement learning, which uses two trust regions to regulate each policy update. In addition to using the proximity of one single old policy as the first trust region as done by prior works, we propose to form a second trust region through the construction of another virtual policy that represents a wide range of past policies. We then enforce the new policy to stay closer to the virtual policy, which is beneficial in case the old policy performs badly. More importantly, we propose a mechanism to automatically build the virtual policy from a memory buffer of past policies, providing a new capability for dynamically selecting appropriate trust regions during the optimization process. Our proposed method, dubbed as Memory-Constrained Policy Optimization (MCPO), is examined on a diverse suite of environments including robotic locomotion control, navigation with sparse rewards and Atari games, consistently demonstrating competitive performance against recent on-policy constrained policy gradient methods.
Non-probability sampling is prevailing in survey sampling, but ignoring its selection bias leads to erroneous inferences. We offer a unified nonparametric calibration method to estimate the sampling weights for a non-probability sample by calibrating functions of auxiliary variables in a reproducing kernel Hilbert space. The consistency and the limiting distribution of the proposed estimator are established, and the corresponding variance estimator is also investigated. Compared with existing works, the proposed method is more robust since no parametric assumption is made for the selection mechanism of the non-probability sample. Numerical results demonstrate that the proposed method outperforms its competitors, especially when the model is misspecified. The proposed method is applied to analyze the average total cholesterol of Korean citizens based on a non-probability sample from the National Health Insurance Sharing Service and a reference probability sample from the Korea National Health and Nutrition Examination Survey.
Smart contracts have recently been adopted by many security protocols. However, existing studies lack satisfactory theoretical support on how contracts benefit security protocols. This paper aims to give a systematic analysis of smart contract (SC)-based security protocols to fulfill the gap of unclear arguments and statements. We firstly investigate \textit{state of the art studies} and establish a formalized model of smart contract protocols with well-defined syntax and assumptions. Then, we apply our formal framework to two concrete instructions to explore corresponding advantages and desirable properties. Through our analysis, we abstract three generic properties (\textit{non-repudiation, non-equivocation, and non-frameability}) and accordingly identify two patterns. (1) a smart contract can be as an autonomous subscriber to assist the trusted third party (TTP); (2) a smart contract can replace traditional TTP. To the best of our knowledge, this is the first study to provide in-depth discussions of SC-based security protocols from a strictly theoretical perspective.
Applications of Reinforcement Learning (RL), in which agents learn to make a sequence of decisions despite lacking complete information about the latent states of the controlled system, that is, they act under partial observability of the states, are ubiquitous. Partially observable RL can be notoriously difficult -- well-known information-theoretic results show that learning partially observable Markov decision processes (POMDPs) requires an exponential number of samples in the worst case. Yet, this does not rule out the existence of large subclasses of POMDPs over which learning is tractable. In this paper we identify such a subclass, which we call weakly revealing POMDPs. This family rules out the pathological instances of POMDPs where observations are uninformative to a degree that makes learning hard. We prove that for weakly revealing POMDPs, a simple algorithm combining optimism and Maximum Likelihood Estimation (MLE) is sufficient to guarantee polynomial sample complexity. To the best of our knowledge, this is the first provably sample-efficient result for learning from interactions in overcomplete POMDPs, where the number of latent states can be larger than the number of observations.
We present PHORHUM, a novel, end-to-end trainable, deep neural network methodology for photorealistic 3D human reconstruction given just a monocular RGB image. Our pixel-aligned method estimates detailed 3D geometry and, for the first time, the unshaded surface color together with the scene illumination. Observing that 3D supervision alone is not sufficient for high fidelity color reconstruction, we introduce patch-based rendering losses that enable reliable color reconstruction on visible parts of the human, and detailed and plausible color estimation for the non-visible parts. Moreover, our method specifically addresses methodological and practical limitations of prior work in terms of representing geometry, albedo, and illumination effects, in an end-to-end model where factors can be effectively disentangled. In extensive experiments, we demonstrate the versatility and robustness of our approach. Our state-of-the-art results validate the method qualitatively and for different metrics, for both geometric and color reconstruction.
Linear mixed models (LMMs) are instrumental for regression analysis with structured dependence, such as grouped, clustered, or multilevel data. However, selection among the covariates--while accounting for this structured dependence--remains a challenge. We introduce a Bayesian decision analysis for subset selection with LMMs. Using a Mahalanobis loss function that incorporates the structured dependence, we derive optimal linear coefficients for (i) any given subset of variables and (ii) all subsets of variables that satisfy a cardinality constraint. Crucially, these estimates inherit shrinkage or regularization and uncertainty quantification from the underlying Bayesian model, and apply for any well-specified Bayesian LMM. More broadly, our decision analysis strategy deemphasizes the role of a single "best" subset, which is often unstable and limited in its information content, and instead favors a collection of near-optimal subsets. This collection is summarized by key member subsets and variable-specific importance metrics. Customized subset search and out-of-sample approximation algorithms are provided for more scalable computing. These tools are applied to simulated data and a longitudinal physical activity dataset, and demonstrate excellent prediction, estimation, and selection ability.
Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of applications in biomolecular modeling and drug discovery, from rapid virtual screening to detailed free energy calculations. Traditionally, MM potentials have relied on human-curated, inflexible, and poorly extensible discrete chemical perception rules or applying parameters to small molecules or biopolymers, making it difficult to optimize both types and parameters to fit quantum chemical or physical property data. Here, we propose an alternative approach that uses graph neural networks to perceive chemical environments, producing continuous atom embeddings from which valence and nonbonded parameters can be predicted using invariance-preserving layers. Since all stages are built from smooth neural functions, the entire process is modular and end-to-end differentiable with respect to model parameters, allowing new force fields to be easily constructed, extended, and applied to arbitrary molecules. We show that this approach is not only sufficiently expressive to reproduce legacy atom types, but that it can learn to accurately reproduce and extend existing molecular mechanics force fields. Trained with arbitrary loss functions, it can construct entirely new force fields self-consistently applicable to both biopolymers and small molecules directly from quantum chemical calculations, with superior fidelity than traditional atom or parameter typing schemes. When trained on the same quantum chemical small molecule dataset used to parameterize the openff-1.2.0 small molecule force field augmented with a peptide dataset, the resulting espaloma model shows superior accuracy vis-\`a-vis experiments in computing relative alchemical free energy calculations for a popular benchmark set.
Existing inferential methods for small area data involve a trade-off between maintaining area-level frequentist coverage rates and improving inferential precision via the incorporation of indirect information. In this article, we propose a method to obtain an area-level prediction region for a future observation which mitigates this trade-off. The proposed method takes a conformal prediction approach in which the conformity measure is the posterior predictive density of a working model that incorporates indirect information. The resulting prediction region has guaranteed frequentist coverage regardless of the working model, and, if the working model assumptions are accurate, the region has minimum expected volume compared to other regions with the same coverage rate. When constructed under a normal working model, we prove such a prediction region is an interval and construct an efficient algorithm to obtain the exact interval. We illustrate the performance of our method through simulation studies and an application to EPA radon survey data.
One of the most important problems in system identification and statistics is how to estimate the unknown parameters of a given model. Optimization methods and specialized procedures, such as Empirical Minimization (EM) can be used in case the likelihood function can be computed. For situations where one can only simulate from a parametric model, but the likelihood is difficult or impossible to evaluate, a technique known as the Two-Stage (TS) Approach can be applied to obtain reliable parametric estimates. Unfortunately, there is currently a lack of theoretical justification for TS. In this paper, we propose a statistical decision-theoretical derivation of TS, which leads to Bayesian and Minimax estimators. We also show how to apply the TS approach on models for independent and identically distributed samples, by computing quantiles of the data as a first step, and using a linear function as the second stage. The proposed method is illustrated via numerical simulations.
Blockchain and smart contract technology are novel approaches to data and code management that facilitate trusted computing by allowing for development in a distributed and decentralized manner. Testing smart contracts comes with its own set of challenges which have not yet been fully identified and explored. Although existing tools can identify and discover known vulnerabilities and their interactions on the Ethereum blockchain through random search or symbolic execution, these tools generally do not produce test suites suitable for human oracles. In this paper, we present AGSOLT (Automated Generator of Solidity Test Suites). We demonstrate its efficiency by implementing two search algorithms to automatically generate test suites for stand-alone Solidity smart contracts, taking into account some of the blockchain-specific challenges. To test AGSOLT, we compared a random search algorithm and a genetic algorithm on a set of 36 real-world smart contracts. We found that AGSOLT is capable of achieving high branch coverage with both approaches and even discovered some errors in some of the most popular Solidity smart contracts on Github.
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