相关论文: Romancing Mathematics with Chemistry - How Mathema…

The information technology explosion has dramatically increased the application of new mathematical ideas and has led to an increasing use of mathematics across a wide range of fields that have been traditionally labeled "pure" or…

Efficient heuristics have predicted many functional materials such as high-temperature superconducting hydrides, while inorganic structural chemistry explains why and how the crystal structures are stabilized. Here we develop the paired…

Deep generative models have been shown powerful in generating novel molecules with desired chemical properties via their representations such as strings, trees or graphs. However, these models are limited in recommending synthetic routes…

Ontologies order and interconnect knowledge of a certain field in a formal and semantic way so that they are machine-parsable. They try to define allwhere acceptable definition of concepts and objects, classify them, provide properties as…

Chemical structure elucidation is a serious bottleneck in analytical chemistry today. We address the problem of identifying an unknown chemical threat given its mass spectrum and its chemical formula, a task which might take well trained…

Modeling molecules as undirected graphs and chemical reactions as graph rewriting operations is a natural and convenient approach tom odeling chemistry. Graph grammar rules are most naturally employed to model elementary reactions like…

We consider different structures, which can be obtained by polymerization of aromatic organic molecules under high pressures. These 2D and 3D covalently bonded organic polymers and their functionalization can pave the way to production of…

Here we address the challenge of profiling causal properties and tracking the transformation of chemical compounds from an algorithmic perspective. We explore the potential of applying a computational interventional calculus based on the…

For more than 150 years the structure of the periodic system of the chemical elements has intensively motivated research in different areas of chemistry and physics. However, there is still no unified picture of what a periodic system is.…

Deep generative models are able to suggest new organic molecules by generating strings, trees, and graphs representing their structure. While such models allow one to generate molecules with desirable properties, they give no guarantees…

The ability to read, write, and speak mathematics is critical to students becoming comfortable with statistical models and skills. Faster development of those skills may act as encouragement to further engage with the discipline. Vocabulary…

We present a generator of virtual molecules that selects valid chemistry on the basis of the octet rule. Also, we introduce a mesomer group key that allows a fast detection of duplicates in the generated structures. Compared to existing…

The sets used to construct other mathematical objects are pure sets, which means that all of their elements are sets, which are themselves pure. One set may therefore be within another, not as an element, but as an element of an element, or…

The concept of chemical bonding can ultimately be seen as a rationalization of the recurring structural patterns observed in molecules and solids. Chemical intuition is nothing but the ability to recognize and predict such patterns, and how…

We review different studies of the Periodic Law and the set of chemical elements from a mathematical point of view. This discussion covers the first attempts made in the 19th century up to the present day. Mathematics employed to study the…

Large complexes of classical particles play central roles in biology, in polymer physics, and in other disciplines. However, physics currently lacks mathematical methods for describing such complexes in terms of component particles,…

We derive equations for the source terms appearing in structure function equations for the fourth and sixth order under the assumption of homogeneity and isotropy. The source terms can be divided into two classes, namely those stemming from…

New fundamental mathematical structures are introduced by the triples (left semistructure,right semistructure,bisemistructure) associated with the classical mathematical structures and such that the bisemistructures,resulting from the…

The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic scale structure of matter and its properties, involves transforming the Cartesian…

We present families of combinatorial classes described as trees with nodes that can carry one of two types of "flowers": integer partitions or integer compositions. Two parameters on the flowers of trees will be considered: the number of…