Heuristic and machine learning models for rank-ordering reaction templates comprise an
important basis for computer-aided organic synthesis regarding both product prediction and …

TUCAN is a canonical serialization format that is independent of domain-specific concepts of
structure and bonding. The atomic number is the only chemical feature that is used to derive …

It was demonstrated that a plasma chemical reaction system can be represented as a
directed bipartite variable-relationship (VR) graph to accurately represent node influence …

We obtain a color-kinematics-dual representation of the two-loop four-vector amplitude a
general renormalizable massless $\mathcal {N}= 1$ SYM theory, including internal matter as …

Abstract The Double Pushout (DPO) approach for graph transformation naturally allows an
abstraction level of biochemical systems in which individual atoms of molecules can be …

Graph transformation formalisms have proven to be suitable tools for the modelling of
chemical reactions. They are well established in theoretical studies and increasingly also in …

The formose reaction (FR) autocatalytically converts simple plausibly prebiotic feedstocks
into molecules of biological interest, including ribose. Autocatalysis is a hallmark of life, thus …

The computation of reliable, chemically correct atom maps from educt/product pairs has
turned out to be a difficult problem in cheminformatics because the chemically correct …

The double pushout approach for graph transformation naturally allows an abstraction level
of biochemical systems in which individual atoms of molecules can be traced automatically …

Graph transformation approaches have been successfully used to analyse and design
chemical and biological systems. Here we build on top of a DPO framework, in which …