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The component-by-component construction is the standard method of finding good lattice rules or polynomial lattice rules for numerical integration. Several authors have reported that in numerical experiments the generating vector sometimes…
We propose a reinforcement learning based method to identify important configurations that connect reactant and product states along chemical reaction paths. By shooting multiple trajectories from these configurations, we can generate an…
A scheme to compute reactions is described that uses the Slater determinants constructed of oscillator orbitals. Simple linear equations are suggested for this purpose and shown to be efficient in model examples. A universal method to…
A simple scheme was proposed by Knuth to generate binary balanced codewords from any information word. However, this method is limited in the sense that its redundancy is twice that of the full sets of balanced codes. The gap between…
For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly. These…
The emergence of agent-based systems represents a significant advancement in artificial intelligence, with growing applications in automated data extraction. However, chemical information extraction remains a formidable challenge due to the…
In this article, we present an event-driven algorithm that generalizes the recent hard-sphere event-chain Monte Carlo method without introducing discretizations in time or in space. A factorization of the Metropolis filter and the concept…
The search for pathways that optimize the formation of a particular target molecule in a reaction network is a key problem in many settings, including reactor systems. Chemical reaction networks are mathematically well represented as…
Ptychography is a powerful computational imaging technique that transforms a collection of low-resolution images into a high-resolution sample reconstruction. Unfortunately, algorithms that are currently used to solve this reconstruction…
We propose a quantum algorithm to simulate the dynamics in quantum chemistry problems. It is based on adding fresh qubits at each Trotter step, which enables a simpler implementation of the dynamics in the extended system. After each step,…
Reaction networks in the bulk and on surfaces are widespread in physical, chemical and biological systems. In macroscopic systems, which include large populations of reactive species, stochastic fluctuations are negligible and the reaction…
Reaction networks, or equivalently Petri nets, are a general framework for describing processes in which entities of various kinds interact and turn into other entities. In chemistry, where the reactions are assigned "rate constants", any…
Motivated by problems arising with the symbolic analysis of steady state ideals in Chemical Reaction Network Theory, we consider the problem of testing whether the points in a complex or real variety with non-zero coordinates form a coset…
The LETOR website contains three information retrieval datasets used as a benchmark for testing machine learning ideas for ranking. Algorithms participating in the challenge are required to assign score values to search results for a…
Assessing risk for voluminous legal documents such as request for proposal; contracts is tedious and error prone. We have developed "risk-o-meter", a framework, based on machine learning and natural language processing to review and assess…
We introduce a new randomization procedure for experiments based on the cube method, which achieves near-exact covariate balance. This ensures compliance with standard balance tests and allows for balancing on many covariates, enabling more…
A co-polycondensation reaction is discussed analytically and by Monte-Carlo simulations where two reactive units compete for reactions with an alternating third reactive unit, whereby irreversible reactions replace bonds which are able to…
Stochastic fluctuations of molecule numbers are ubiquitous in biological systems. Important examples include gene expression and enzymatic processes in living cells. Such systems are typically modelled as chemical reaction networks whose…
Approximate solutions of the chemical master equation and the chemical Fokker-Planck equation are an important tool in the analysis of biomolecular reaction networks. Previous studies have highlighted a number of problems with the…
In this work we present a fast, globally convergent, iterative algorithm for computing the asymptotically stable states of nonlinear large--scale systems of quadratic autonomous Ordinary Differential Equations (ODEs) modeling, e.g., the…