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Rare Event Analysis via Stochastic Optimal Control
Du, Yuanqi, He, Jiajun, Zhang, Dinghuai, Vanden-Eijnden, Eric, Domingo-Enrich, Carles
Rare events such as conformational changes in biomolecules, phase transitions, and chemical reactions are central to the behavior of many physical systems, yet they are extremely difficult to study computationally because unbiased simulations seldom produce them. Transition Path Theory (TPT) provides a rigorous statistical framework for analyzing such events: it characterizes the ensemble of reactive trajectories between two designated metastable states (reactant and product), and its central object--the committor function, which gives the probability that the system will next reach the product rather than the reactant--encodes all essential kinetic and thermodynamic information. We introduce a framework that casts committor estimation as a stochastic optimal control (SOC) problem. In this formulation the committor defines a feedback control--proportional to the gradient of its logarithm--that actively steers trajectories toward the reactive region, thereby enabling efficient sampling of reactive paths. To solve the resulting hitting-time control problem we develop two complementary objectives: a direct backpropagation loss and a principled off-policy Value Matching loss, for which we establish first-order optimality guarantees. We further address metastability, which can trap controlled trajectories in intermediate basins, by introducing an alternative sampling process that preserves the reactive current while lowering effective energy barriers. On benchmark systems, the framework yields markedly more accurate committor estimates, reaction rates, and equilibrium constants than existing methods.
Time-adaptive functional Gaussian Process regression
Ruiz-Medina, MD, Madrid, AE, Torres-Signes, A, Angulo, JM
This paper proposes a new formulation of functional Gaussian Process regression in manifolds, based on an Empirical Bayes approach, in the spatiotemporal random field context. We apply the machinery of tight Gaussian measures in separable Hilbert spaces, exploiting the invariance property of covariance kernels under the group of isometries of the manifold. The identification of these measures with infinite-product Gaussian measures is then obtained via the eigenfunctions of the Laplace-Beltrami operator on the manifold. The involved time-varying angular spectra constitute the key tool for dimension reduction in the implementation of this regression approach, adopting a suitable truncation scheme depending on the functional sample size. The simulation study and synthetic data application undertaken illustrate the finite sample and asymptotic properties of the proposed functional regression predictor.
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A Another universality result for neural oscillators
The universal approximation Theorem 3.1 immediately implies another universal approximation Thus y (t) solves the ODE (2.6), with initial condition y (0) = y (0) = 0 . Reconstruction of a continuous signal from its sine transform. Step 0: (Equicontinuity) We recall the following fact from topology. F (τ):= null f (τ), for τ 0, f ( τ), for τ 0. Since F is odd, the Fourier transform of F is given by We provide the details below. The next step in the proof of the fundamental Lemma 3.5 needs the following preliminary result in By (B.3), this implies that It follows from Lemma 3.4 that for any input By the sine transform reconstruction Lemma B.1, there exists It follows from Lemma 3.6, that there exists Indeed, Lemma 3.7 shows that time-delays of any given input signal can be approximated with any Step 1: By the Fundamental Lemma 3.5, there exist It follows from Lemma 3.6, that there exists an oscillator Step 3: Finally, by Lemma 3.8, there exists an oscillator network,
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Optimal Estimation in Orthogonally Invariant Generalized Linear Models: Spectral Initialization and Approximate Message Passing
Zhang, Yihan, Ji, Hong Chang, Venkataramanan, Ramji, Mondelli, Marco
We consider the problem of parameter estimation from a generalized linear model with a random design matrix that is orthogonally invariant in law. Such a model allows the design have an arbitrary distribution of singular values and only assumes that its singular vectors are generic. It is a vast generalization of the i.i.d. Gaussian design typically considered in the theoretical literature, and is motivated by the fact that real data often have a complex correlation structure so that methods relying on i.i.d. assumptions can be highly suboptimal. Building on the paradigm of spectrally-initialized iterative optimization, this paper proposes optimal spectral estimators and combines them with an approximate message passing (AMP) algorithm, establishing rigorous performance guarantees for these two algorithmic steps. Both the spectral initialization and the subsequent AMP meet existing conjectures on the fundamental limits to estimation -- the former on the optimal sample complexity for efficient weak recovery, and the latter on the optimal errors. Numerical experiments suggest the effectiveness of our methods and accuracy of our theory beyond orthogonally invariant data.
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