Related papers: Amazing variational approach to chemical reactions
This note shows how classical tools from linear control theory can be leveraged to provide a global analysis of nonlinear reaction-diffusion models. The approach is differential in nature. It proceeds from classical tools of contraction…
Suppose an experiment is conducted on pairs of objects with outcome responses a continuous variable measuring the interactions among the pairs. Furthermore, assume the response variable is hard to measure numerically but easy to be coded…
The ability to reason beyond established knowledge allows Organic Chemists to solve synthetic problems and to invent novel transformations. Here, we propose a model which mimics chemical reasoning and formalises reaction prediction as…
Machine learning techniques applied to chemical reactions has a long history. The present contribution discusses applications ranging from small molecule reaction dynamics to platforms for reaction planning. ML-based techniques can be of…
A non-conventional approach to calculating reactions in quantum mechanics is presented. Reaction observables are obtained with bound state calculation techniques. The accuracy of the method to calculate few-nucleon response functions is…
Reaction-diffusion equations deliver a versatile tool for the description of reactions in inhomogeneous systems under the assumption that the characteristic reaction scales and the scales of the inhomogeneities in the reactant…
In our comment we show that the application of appropriate statistical methods to the results of the author proves that the author in his article has not been able to reach his goal.
We extend the energetic variational approach so it can be applied to a chemical reaction system with general mass action kinetics. Our approach starts with an energy-dissipation law. We show that the chemical equilibrium is determined by…
A variational method is studied based on the minimum of energy variance. The method is tested on exactly soluble problems in quantum mechanics, and is shown to be a useful tool whenever the properties of states are more relevant than the…
Estimating an individual's potential outcomes under counterfactual treatments is a challenging task for traditional causal inference and supervised learning approaches when the outcome is high-dimensional (e.g. gene expressions, impulse…
Due to the intrinsic complexity and nonlinearity of chemical reactions, direct applications of traditional machine learning algorithms may face with many difficulties. In this study, through two concrete examples with biological background,…
Turbulent reacting flows occur in a variety of engineering applications such as chemical reactors and power generating equipment (gas turbines and internal combustion engines). Turbulent reacting flows are characterized by two main…
This note responds to Schwartz and Hutchison's Comment (arXiv:2403.06001) on our article (DOI:10.1002/adma.202309393). We think differences have arisen not in the experimental results themselves but in their interpretation: our more…
The general theory of a complex system of nonlinear chemical reactions is a primary language of chemistry that includes chemical engineering and cellular biochemistry. Its significance as an analytical framework, however, has not been fully…
We present and discuss a novel approach to the direct and inverse protein folding problem. The proposed strategy is based on a variational approach that allows the simultaneous extraction of amino acid interactions and the low-temperature…
Variational methods are employed in situations where exact Bayesian inference becomes intractable due to the difficulty in performing certain integrals. Typically, variational methods postulate a tractable posterior and formulate a lower…
A brief comment on A variational Bayesian approach for inverse problems with skew-t error distributions (Guha et al., Journal of Computational Physics 301 (2015) 377-393) is given in this letter.
The balancing of chemical equations is a basic problem in chemistry. A commonly employed method is to convert the task to a linear algebra problem, and then solve the null space of the constructed formula matrix. However, in this method,…
When a corrosive solution reaches the limits of a solid sample, a chemical fracture occurs. An analytical theory for the probability of this chemical fracture is proposed and confirmed by extensive numerical experiments on a two dimensional…
Using a variational technique, we generalize the statistical physics approach of learning from random examples to make it applicable to real data. We demonstrate the validity and relevance of our method by computing approximate estimators…