Estimating free energy differences, an important problem in computational drug discovery and in a wide range of other application areas, commonly involves a computationally intensive process of sampling a family of high-dimensional probability distributions and a procedure for computing estimates based on those samples. The variance of the free energy estimate of interest typically depends strongly on how the total computational resources available for sampling are divided among the distributions, but determining an efficient allocation is difficult without sampling the distributions. Here we introduce the Times Square sampling algorithm, a novel on-the-fly estimation method that dynamically allocates resources in such a way as to significantly accelerate the estimation of free energies and other observables, while providing rigorous convergence guarantees for the estimators. We also show that it is possible, surprisingly, for on-the-fly free energy estimation to achieve lower asymptotic variance than the maximum-likelihood estimator MBAR, raising the prospect that on-the-fly estimation could reduce variance in a variety of other statistical applications.
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In this study, we generalize a problem of sampling a scalar Gauss Markov Process, namely, the Ornstein-Uhlenbeck (OU) process, where the samples are sent to a remote estimator and the estimator makes a causal estimate of the observed realtime signal. In recent years, the problem is solved for stable OU processes. We present solutions for the optimal sampling policy that exhibits a smaller estimation error for both stable and unstable cases of the OU process along with a special case when the OU process turns to a Wiener process. The obtained optimal sampling policy is a threshold policy. However, the thresholds are different for all three cases. Later, we consider additional noise with the sample when the sampling decision is made beforehand. The estimator utilizes noisy samples to make an estimate of the current signal value. The mean-square error (mse) is changed from previous due to noise and the additional term in the mse is solved which provides performance upper bound and room for a pursuing further investigation on this problem to find an optimal sampling strategy that minimizes the estimation error when the observed samples are noisy. Numerical results show performance degradation caused by the additive noise.
In this work, we examine sampling problems with non-smooth potentials. We propose a novel Markov chain Monte Carlo algorithm for sampling from non-smooth potentials. We provide a non-asymptotical analysis of our algorithm and establish a polynomial-time complexity $\tilde {\cal O}(d\varepsilon^{-1})$ to obtain $\varepsilon$ total variation distance to the target density, better than most existing results under the same assumptions. Our method is based on the proximal bundle method and an alternating sampling framework. This framework requires the so-called restricted Gaussian oracle, which can be viewed as a sampling counterpart of the proximal mapping in convex optimization. One key contribution of this work is a fast algorithm that realizes the restricted Gaussian oracle for any convex non-smooth potential with bounded Lipschitz constant.
We study approximation properties of linear sampling operators in the spaces $L_p$ for $1\le p<\infty$. By means of the Steklov averages, we introduce a new measure of smoothness that simultaneously contains information on the smoothness of a function in $L_p$ and discrete information on the behaviour of a function at sampling points. The new measure of smoothness enables us to improve and extend several classical results of approximation theory to the case of linear sampling operators. In particular, we obtain matching direct and inverse approximation inequalities for sampling operators in $L_p$, find the exact order of decay of the corresponding $L_p$-errors for particular classes of functions, and introduce a special $K$-functional and its realization suitable for studying smoothness properties of sampling operators.
We study a novel setting in offline reinforcement learning (RL) where a number of distributed machines jointly cooperate to solve the problem but only one single round of communication is allowed and there is a budget constraint on the total number of information (in terms of bits) that each machine can send out. For value function prediction in contextual bandits, and both episodic and non-episodic MDPs, we establish information-theoretic lower bounds on the minimax risk for distributed statistical estimators; this reveals the minimum amount of communication required by any offline RL algorithms. Specifically, for contextual bandits, we show that the number of bits must scale at least as $\Omega(AC)$ to match the centralised minimax optimal rate, where $A$ is the number of actions and $C$ is the context dimension; meanwhile, we reach similar results in the MDP settings. Furthermore, we develop learning algorithms based on least-squares estimates and Monte-Carlo return estimates and provide a sharp analysis showing that they can achieve optimal risk up to logarithmic factors. Additionally, we also show that temporal difference is unable to efficiently utilise information from all available devices under the single-round communication setting due to the initial bias of this method. To our best knowledge, this paper presents the first minimax lower bounds for distributed offline RL problems.
Rankings, especially those in search and recommendation systems, often determine how people access information and how information is exposed to people. Therefore, how to balance the relevance and fairness of information exposure is considered as one of the key problems for modern IR systems. As conventional ranking frameworks that myopically sorts documents with their relevance will inevitably introduce unfair result exposure, recent studies on ranking fairness mostly focus on dynamic ranking paradigms where result rankings can be adapted in real-time to support fairness in groups (i.e., races, genders, etc.). Existing studies on fairness in dynamic learning to rank, however, often achieve the overall fairness of document exposure in ranked lists by significantly sacrificing the performance of result relevance and fairness on the top results. To address this problem, we propose a fair and unbiased ranking method named Maximal Marginal Fairness (MMF). The algorithm integrates unbiased estimators for both relevance and merit-based fairness while providing an explicit controller that balances the selection of documents to maximize the marginal relevance and fairness in top-k results. Theoretical and empirical analysis shows that, with small compromises on long list fairness, our method achieves superior efficiency and effectiveness comparing to the state-of-the-art algorithms in both relevance and fairness for top-k rankings.
We show that for the problem of testing if a matrix $A \in F^{n \times n}$ has rank at most $d$, or requires changing an $\epsilon$-fraction of entries to have rank at most $d$, there is a non-adaptive query algorithm making $\widetilde{O}(d^2/\epsilon)$ queries. Our algorithm works for any field $F$. This improves upon the previous $O(d^2/\epsilon^2)$ bound (SODA'03), and bypasses an $\Omega(d^2/\epsilon^2)$ lower bound of (KDD'14) which holds if the algorithm is required to read a submatrix. Our algorithm is the first such algorithm which does not read a submatrix, and instead reads a carefully selected non-adaptive pattern of entries in rows and columns of $A$. We complement our algorithm with a matching query complexity lower bound for non-adaptive testers over any field. We also give tight bounds of $\widetilde{\Theta}(d^2)$ queries in the sensing model for which query access comes in the form of $\langle X_i, A\rangle:=tr(X_i^\top A)$; perhaps surprisingly these bounds do not depend on $\epsilon$. We next develop a novel property testing framework for testing numerical properties of a real-valued matrix $A$ more generally, which includes the stable rank, Schatten-$p$ norms, and SVD entropy. Specifically, we propose a bounded entry model, where $A$ is required to have entries bounded by $1$ in absolute value. We give upper and lower bounds for a wide range of problems in this model, and discuss connections to the sensing model above.
Implicit probabilistic models are models defined naturally in terms of a sampling procedure and often induces a likelihood function that cannot be expressed explicitly. We develop a simple method for estimating parameters in implicit models that does not require knowledge of the form of the likelihood function or any derived quantities, but can be shown to be equivalent to maximizing likelihood under some conditions. Our result holds in the non-asymptotic parametric setting, where both the capacity of the model and the number of data examples are finite. We also demonstrate encouraging experimental results.
We propose a new method of estimation in topic models, that is not a variation on the existing simplex finding algorithms, and that estimates the number of topics K from the observed data. We derive new finite sample minimax lower bounds for the estimation of A, as well as new upper bounds for our proposed estimator. We describe the scenarios where our estimator is minimax adaptive. Our finite sample analysis is valid for any number of documents (n), individual document length (N_i), dictionary size (p) and number of topics (K), and both p and K are allowed to increase with n, a situation not handled well by previous analyses. We complement our theoretical results with a detailed simulation study. We illustrate that the new algorithm is faster and more accurate than the current ones, although we start out with a computational and theoretical disadvantage of not knowing the correct number of topics K, while we provide the competing methods with the correct value in our simulations.
Large margin nearest neighbor (LMNN) is a metric learner which optimizes the performance of the popular $k$NN classifier. However, its resulting metric relies on pre-selected target neighbors. In this paper, we address the feasibility of LMNN's optimization constraints regarding these target points, and introduce a mathematical measure to evaluate the size of the feasible region of the optimization problem. We enhance the optimization framework of LMNN by a weighting scheme which prefers data triplets which yield a larger feasible region. This increases the chances to obtain a good metric as the solution of LMNN's problem. We evaluate the performance of the resulting feasibility-based LMNN algorithm using synthetic and real datasets. The empirical results show an improved accuracy for different types of datasets in comparison to regular LMNN.
In this paper, we study the optimal convergence rate for distributed convex optimization problems in networks. We model the communication restrictions imposed by the network as a set of affine constraints and provide optimal complexity bounds for four different setups, namely: the function $F(\xb) \triangleq \sum_{i=1}^{m}f_i(\xb)$ is strongly convex and smooth, either strongly convex or smooth or just convex. Our results show that Nesterov's accelerated gradient descent on the dual problem can be executed in a distributed manner and obtains the same optimal rates as in the centralized version of the problem (up to constant or logarithmic factors) with an additional cost related to the spectral gap of the interaction matrix. Finally, we discuss some extensions to the proposed setup such as proximal friendly functions, time-varying graphs, improvement of the condition numbers.
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