相关论文: Predicting template-based catalysis rates in a sim…

We develop an efficient method to calculate probabilities of large deviations from the typical behavior (rare events) in reaction--diffusion systems. The method is based on a semiclassical treatment of underlying "quantum" Hamiltonian,…

A coarsened model for a binary system with limited miscibility of components is proposed; the system is described in terms of structural states in small parts of the material. The material is assumed to have two alternative types of…

Spurious association arises from covariance between propensity for the treatment and individual risk for the outcome. For sensitivity analysis with stochastic counterfactuals we introduce a methodology to characterize uncertainty in causal…

We use a lattice Boltzmann method to study pattern formation in chemically reactive binary fluids in the regime where hydrodynamic effects are important. The coupled equations solved by the method are a Cahn-Hilliard equation, modified by…

Though neural network models demonstrate impressive performance, we do not understand exactly how these black-box models make individual predictions. This drawback has led to substantial research devoted to understand these models in areas…

It is a long-standing question in origin-of-life research whether the information content of replicating molecules can be maintained in the presence of replication errors. Extending standard quasispecies models of non-enzymatic replication,…

Models in which causation arises from higher level structures as well as from microdynamics may be relevant to unifying quantum theory with classical physics or general relativity. They also give a way of defining a form of panprotopsychist…

Seemingly unrelated models of inflation that originate from different physical setups yield, in some cases, identical predictions for the currently constrained inflationary observables. In order to classify the available models, we propose…

Although uncertainty quantification has been making its way into nuclear theory, these methods have yet to be explored in the context of reaction theory. For example, it is well known that different parameterizations of the optical…

Contrastive explanations clarify why an event occurred in contrast to another. They are more inherently intuitive to humans to both produce and comprehend. We propose a methodology to produce contrastive explanations for classification…

We discuss temporal efficiency of template-directed polymer synthesis, such as DNA replication and transcription, under a given template string. To weigh the synthesis speed and accuracy on the same scale, we propose a template-directed…

The dominant paradigm in origin of life research is that of an RNA world. However, despite experimental progress towards the spontaneous formation of RNA, the RNA world hypothesis still has its problems. Here, we introduce a novel…

This paper discusses causal independence models and a generalization of these models called causal interaction models. Causal interaction models are models that have independent mechanisms where a mechanism can have several causes. In…

We propose a structural equation model, which reduces to a multidimensional latent class item response theory model, for the analysis of binary item responses with non-ignorable missingness. The missingness mechanism is driven by two sets…

We suggest to construct infinite stochastic binary sequences by associating one of the two symbols of the sequence with the renewal times of an underlying renewal process. Focusing on stationary binary sequences corresponding to delayed…

Pattern formation is ubiquitous in nature and the mechanism widely-accepted to underlay them is based on the Turing instability, predicted by Alan Turing decades ago. This is a non-trivial mechanism that involves nonlinear interaction terms…

We study a system of diffusing point particles in which any triplet of particles reacts and is removed from the system when the relative proximity of the constituent particles satisfies a predefined condition. Proximity-based reaction…

Template based single step retrosynthesis predicts reactants by selecting and applying an explicit reaction template, making each prediction traceable to a chemical transformation rule. This is useful for synthesis planning, but template…

We study the training dynamics of neural classifiers through the lens of binary hypothesis testing. We re-formalize classification as a collection of binary tests between class-conditional distributions induced by learned representations…

Causal representation learning aims to unveil latent high-level causal representations from observed low-level data. One of its primary tasks is to provide reliable assurance of identifying these latent causal models, known as…