Related papers: Iterative Configuration Interaction with Selection
Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…
The multi-configurational self-consistent field theory is considered the standard starting point for almost all multireference approaches required for strongly-correlated molecular problems. The limitation of the approach is generally given…
In this paper, we develop a class of antisymmetrized geminal power configuration interaction (AGP-CI) wave functions that extend the AGP framework by incorporating inter-geminal correlations through a CI expansion. To make these…
Numerous numerical studies have shown that geminal-based methods are a promising direction to model strongly correlated systems with low computational costs. Several strategies have been introduced to capture the missing dynamical…
We propose a versatile, parameter-less approach for solving the shape matching problem, specifically in the context of atomic structures when atomic assignments are not known a priori. The algorithm Iteratively suggests Rotated…
This paper revisits the classic iterative proportional scaling (IPS) from a modern optimization perspective. In contrast to the criticisms made in the literature, we show that based on a coordinate descent characterization, IPS can be…
Selected configuration interaction (SCI) methods are effective for treating strongly correlated electronic systems, yet their scalability has long been limited by implementations that replicate the configuration interaction (CI) vector…
Accurate many-body treatments of condensed-phase systems are challenging because correlated solvers such as full configuration interaction (FCI) and the density matrix renormalization group (DMRG) scale exponentially with system size.…
The connectionist temporal classification (CTC) enables end-to-end sequence learning by maximizing the probability of correctly recognizing sequences during training. The outputs of a CTC-trained model tend to form a series of spikes…
Quantum-selected configuration interaction (QSCI) is an approach for quantum chemical calculations using current quantum computers. In conventional QSCI, Slater determinants used for the wave function expansion are sampled by iteratively…
Skeletonization extracts thin representations from images that compactly encode their geometry and topology. These representations have become an important topological prior for preserving connectivity in curvilinear structures, aiding…
A prominent approach to solving combinatorial optimization problems on parallel hardware is Ising machines, i.e., hardware implementations of networks of interacting binary spin variables. Most Ising machines leverage second-order…
We formulate statistical-mechanical inverse methods in order to determine optimized interparticle interactions that spontaneously produce target many-particle configurations. Motivated by advances that give experimentalists greater and…
Item-based Collaborative Filtering(short for ICF) has been widely adopted in recommender systems in industry, owing to its strength in user interest modeling and ease in online personalization. By constructing a user's profile with the…
Iterative Learning Control (ILC) schemes can guarantee properties such as asymptotic stability and monotonic error convergence, but do not, in general, ensure adherence to output constraints. The topic of this paper is the design of a…
In this work we propose a novel approach to solve the Schr\"{o}dinger equation which combines projection onto the ground state with a path-filtering truncation scheme. The resulting projector configuration interaction (PCI) approach…
Object-centric representations using slots have shown the advances towards efficient, flexible and interpretable abstraction from low-level perceptual features in a compositional scene. Current approaches randomize the initial state of…
Integrated sensing and communications (ISAC) promises new use cases for mobile communication systems by reusing the communication signal for radar-like sensing. However, sensing and communications (S&C) impose conflicting requirements on…
The Ensemble Score Filter (EnSF) has emerged as a promising approach to leverage score-based diffusion models for solving high-dimensional and nonlinear data assimilation problems. While initial applications of EnSF to the Lorenz-96 model…
Continuous microseismic monitoring of hydraulic fracturing is commonly used in many engineering, environmental, mining, and petroleum applications. Microseismic signals recorded at the surface, suffer from excessive noise that complicates…