Related papers: On Committor Functions in Milestoning
The specific objective of this paper is to develop a tool that calculates the optimal trajectory of the follower aircraft as it completes a formation rejoin, and then maintains the formation position, defined as a ring of points, until a…
The Determinantal Point Process (DPP) is a parameterized model for multivariate binary variables, characterized by a correlation kernel matrix. This paper proposes a closed form estimator of this kernel, which is particularly easy to…
Reaction coordinates (RCs) are the few essential coordinates of a protein that control its functional processes, such as allostery, enzymatic reaction, and conformational change. They are critical for understanding protein function and…
Conformal prediction (CP) constructs uncertainty sets for model outputs with finite-sample coverage guarantees. A candidate output is included in the prediction set if its non-conformity score is not considered extreme relative to the…
We propose a new, nonparametric approach to estimating the value function in reinforcement learning. This approach makes use of a recently developed representation of conditional distributions as functions in a reproducing kernel Hilbert…
We provide a recursive method for constructing product formula approximations to exponentials of commutators, giving the first approximations that are accurate to arbitrarily high order. Using these formulas, we show how to approximate…
We analyze several optimal transportation problems between de-terminantal point processes. We show how to estimate some of the distances between distributions of DPP they induce. We then apply these results to evaluate the accuracy of a new…
The Atlantic Meridional Overturning Circulation (AMOC) is an important component of the global climate, known to be a tipping element, as it could collapse under global warming. The main objective of this study is to compute the probability…
In this paper the computational aspects of probability calculations for dynamical partial sum expressions are discussed. Such dynamical partial sum expressions have many important applications, and examples are provided in the fields of…
A method to generate reactive trajectories, namely equilibrium trajectories leaving a metastable state and ending in another one is proposed. The algorithm is based on simulating in parallel many copies of the system, and selecting the…
The phase shift rules enable the estimation of the derivative of a quantum state with respect to phase parameters, providing valuable insights into the behavior and dynamics of quantum systems. This capability is essential in quantum…
A consistent functional calculus approach to the spectral theorem for strongly commuting normal operators on Hilbert spaces is presented. In contrast to the common approaches using projection-valued measures or multiplication operators,…
We use local diffusion maps to assess the quality of two types of collective variables (CVs) for a recently published hydrogen combustion benchmark dataset~\cite{guan2022benchmark} that contains ab initio molecular dynamics trajectories and…
A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for…
Spectral functions are central to link experimental probes to theoretical models in condensed matter physics. However, performing exact numerical calculations for interacting quantum matter has remained a key challenge especially beyond one…
We consider the theory of four-fermion interactions with N-component fermions in de Sitter space. It is found that the effective potential for a composite operator in the theory is calculable in the leading order of the 1/N expansion. The…
Collider experiments often exploit information about the quantum numbers of final state hadrons to maximize their sensitivity, with applications ranging from the use of tracking information (electric charge) for precision jet substructure…
We discuss correspondence between the predictions of quantum theories for rotation angle formulated in infinite and finite dimensional Hilbert spaces, taking as example, the calculation of matrix elements of phase-angular momentum…
Trajectory prediction is a fundamental and challenging task for numerous applications, such as autonomous driving and intelligent robots. Currently, most of existing work treat the pedestrian trajectory as a series of fixed two-dimensional…
The analogy between determinantal point processes (DPPs) and free fermionic calculi is well-known. We point out that, from the perspective of free fermionic algebras, Pfaffian point processes (PfPPs) naturally emerge, and show that a…