相关论文: Deterministic Function Computation with Chemical R…

Many machine learning techniques have been proposed in the last few years to process data represented in graph-structured form. Graphs can be used to model several scenarios, from molecules and materials to RNA secondary structures. Several…

We analyze the computational complexity of basic reconfiguration problems for the recently introduced surface Chemical Reaction Networks (sCRNs), where ordered pairs of adjacent species nondeterministically transform into a different…

Both natural and synthetic chemical systems not only exhibit a range of non-trivial dynamics, but also transition between qualitatively different dynamical behaviours as environmental parameters change. Such transitions are called…

Exact results for product-form stationary distributions of Markov chains are of interest in different fields. In stochastic reaction networks (CRNs), stationary distributions are mostly known in special cases where they are of product-form.…

Predicting chemical reactions, a fundamental challenge in chemistry, involves forecasting the resulting products from a given reaction process. Conventional techniques, notably those employing Graph Neural Networks (GNNs), are often limited…

The purpose of this review is to introduce the reader to graph kernels and the corresponding literature, with an emphasis on those with direct application to chemoinformatics. Graph kernels are functions that allow for the inference of…

Convolutional neural networks (CNN) have been successful in machine learning applications. Their success relies on their ability to consider space invariant local features. We consider the use of CNN to fit nuisance models in semiparametric…

Our work addresses the problem of predicting the highest priority functional group present in an organic molecule. Functional Groups are groups of bound atoms that determine the physical and chemical properties of organic molecules. In the…

Neural approaches to sequence labeling often use a Conditional Random Field (CRF) to model their output dependencies, while Recurrent Neural Networks (RNN) are used for the same purpose in other tasks. We set out to establish RNNs as an…

Conventional representation learning methods learn a universal representation that primarily captures dominant semantics, which may not always align with customized downstream tasks. For instance, in animal habitat analysis, researchers…

In the study of stochastic systems, the committor function describes the probability that a system starting from an initial configuration $x$ will reach a set $B$ before a set $A$. This paper introduces an efficient and interpretable…

Linear Regression and neural networks are widely used to model data. Neural networks distinguish themselves from linear regression with their use of activation functions that enable modeling nonlinear functions. The standard argument for…

Semantic role labeling (SRL) is the task of identifying the predicate-argument structure of a sentence. It is typically regarded as an important step in the standard NLP pipeline. As the semantic representations are closely related to…

Most chemical processes, such as distillation, absorption, extraction, and catalytic reactions, are extremely complex processes that are affected by multiple factors. The relationships between their input variables and output variables are…

The catalytic reaction system (CRS) formalism by Hordijk and Steel is a versatile method to model autocatalytic biochemical reaction networks. It is particularly suited, and has been widely used, to study self-sustainment and…

Chemical systems are interpreted through the species they contain and the reactions they may undergo, i.e., their chemical reaction network (CRN). In spite of their central importance to chemistry, the structure of CRNs continues to be…

Prediction of one-dimensional protein structures such as secondary structures and contact numbers is useful for the three-dimensional structure prediction and important for the understanding of sequence-structure relationship. Here we…

A method which casts the chemical source term computation into an artificial neural network (ANN)-inspired form is presented. This approach is well-suited for use on emerging supercomputing platforms that rely on graphical processing units…

Effectively predicting molecular interactions has the potential to accelerate molecular dynamics by multiple orders of magnitude and thus revolutionize chemical simulations. Graph neural networks (GNNs) have recently shown great successes…

Stochastic Reaction Networks (SRNs) are a fundamental modeling framework for systems ranging from chemical kinetics and epidemiology to ecological and synthetic biological processes. A central computational challenge is the estimation of…