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We study optimal covariate balance for causal inferences from observational data when rich covariates and complex relationships necessitate flexible modeling with neural networks. Standard approaches such as propensity weighting and…
We study the binding energies of spin-isospin saturated nuclei with nucleon number $8 \le A \le 100$ in semiclassical Monte Carlo many-body simulations. The model Hamiltonian consists of, (i) nucleon kinetic energy, (ii) a nucleon-nucleon…
Replicated weighted networks often exhibit many structural zeros alongside heterogeneous non-zero edge strengths. In structural connectomics, this zero-inflation coincides with subjects expressing overlapping, rather than discrete,…
The binding complexes formed by proteins and small molecule ligands are ubiquitous and critical to life. Despite recent advancements in protein structure prediction, existing algorithms are so far unable to systematically predict the…
The exact and phaseless variants of Auxiliary-Field Quantum Monte Carlo (AFQMC) have been shown to be capable of producing accurate ground-state energies for a wide variety of systems including those which exhibit substantial electron…
Accurate prediction of protein-ligand binding affinities is crucial for drug development. Recent advances in machine learning show promising results on this task. However, these methods typically rely heavily on labeled data, which can be…
This paper revisits the identification and estimation of a class of semiparametric (distribution-free) panel data binary choice models with lagged dependent variables, exogenous covariates, and entity fixed effects. We provide a novel…
We analyze a new algorithm for probability forecasting of binary observations on the basis of the available data, without making any assumptions about the way the observations are generated. The algorithm is shown to be well calibrated and…
Due to inherent complexity active transport presents a landmark hurdle for oral absorption properties prediction. We present a novel approach carrier-mediated drug absorption parameters calculation based on entirely different paradigm than…
The pairing Hamiltonian constitutes an important approximation in many- body systems, it is exactly soluble and quantum integrable. On the other hand, the continuum single particle level density (CSPLD) contains information about the…
Configuration space Faddeev calculations are performed for the binding energy of Lambda-Lambda-6He and Lambda-9Be bound states, here considered as alpha-Lambda-Lambda and alpha-alpha-Lambda clusters respectively, in order to study the…
We describe a non-parametric approach for accurate determination of the slowest relaxation eigenvectors of molecular dynamics. The approach is blind as it uses no system specific information. In particular, it does not require a functional…
We propose a scheme for {\it ab initio} configurational sampling in multicomponent crystalline solids using Behler-Parinello type neural network potentials (NNPs) in an unconventional way: the NNPs are trained to predict the energies of…
Interactions of polyelectrolytes (PEs) with proteins play a crucial role in numerous biological processes, such as the internalization of virus particles into host cells. Although docking, machine learning methods, and molecular dynamics…
Solid-liquid equilibria for the binary systems of acetophenone and {N-methylformamide, or N,Ndimethylformamide, or N,N-dimethylacetamide, or N-methyl-2-pyrrolidone} were determined by the cloudpoint and DSC techniques. For the same systems,…
In many supervised learning applications, the response consists of both continuous and binary outcomes. Studies have shown that jointly modeling such mixed-type responses can substantially improve predictive performance compared to separate…
Silicon photomultipliers (SiPMs) have become the preferred photodetectors in next-generation neutrino experiments, yet no unified closed-form analytical expression free of truncation and numerical convolution has been established for their…
We consider the convergence of adaptive BEM for weakly-singular and hypersingular integral equations associated with the Laplacian and the Helmholtz operator in 2D and 3D. The local mesh-refinement is driven by some two-level error…
Binding energies of light, $A\leq 6$, $\Lambda\Lambda$ hypernuclei are calculated using the stochastic variational method in a pionless effective field theory (EFT) approach at leading order with the purpose of assessing critically the…
Neutral molecules with sufficiently large dipole moments can bind electrons in diffuse nonvalence orbitals with most of their charge density far from the nuclei, forming so-called dipole-bound anions. Because long-range correlation effects…