Related papers: On the Predictive Power of Chemical Concepts
Quantum chemical studies of reactivity involve calculations on a large number of molecular structures and comparison of their energies. Already the set-up of these calculations limits the scope of the results that one will obtain, because…
Abundant evidence has shown the emergence of exotic chemical phenomena under pressure, including the formation of unexpected compounds and strange crystal structures. In many cases, there is no convincing explanation for these phenomena and…
Computational techniques are required for narrowing down the vast space of possibilities to plausible prebiotic scenarios, since precise information on the molecular composition, the dominant reaction chemistry, and the conditions for that…
Reliable predictions of the behaviour of chemical systems are essential across many industries, from nanoscale engineering over validation of advanced materials to nanotoxicity assessment in health and medicine. For the future we therefore…
Machine learning models that predict the feasibility of chemical reactions have become central to automated synthesis planning. Despite their predictive success, these models often lack transparency and interpretability. We introduce a…
Classically, risk is characterized by a point value probability indicating the likelihood of occurrence of an adverse effect. However, there are domains where the attainability of objective numerical risk characterizations is increasingly…
The concept of effective particles as degrees of freedom in a relativistic quantum field theory is defined using a non-perturbative renormalization group procedure for Hamiltonians. However, every candidate for a basic physical theory…
Physical processes in the quantum regime possess non-classical properties of quantum mechanics. However, methods for quantitatively identifying such processes are still lacking. Accordingly, in this study, we develop a framework for…
Can we objectively distinguish chemical systems that are able to process meaningful information from those that are not suitable for information processing? Here, we present a formal method to assess the semantic capacity of a chemical…
The rational design of molecules and materials is becoming more and more important. With the advent of powerful computer systems and sophisticated algorithms, quantum chemistry plays an important role in rational design. While traditional…
Modern quantum chemistry can make quantitative predictions on an immense array of chemical systems. However, the interpretation of those predictions is often complicated by the complex wave function expansions used. Here we show that an…
A central concern of molecular dynamics simulations are the potential energy surfaces that govern atomic interactions. These hypersurfaces define the potential energy of the system, and have generally been calculated using either predefined…
Opacity is a general language-theoretic framework in which several security properties of a system can be expressed. Its parameters are a predicate, given as a subset of runs of the system, and an observation function, from the set of runs…
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…
Conceptual combination performs a fundamental role in creating the broad range of compound phrases utilized in everyday language. This article provides a novel probabilistic framework for assessing whether the semantics of conceptual…
We offer the parameter, interpreted as the "chemical potential", which is sensitive to the first order phase transition: it must decrease with number of evaporating (produced) particles (hadrons) if the (interacting hadron or/and QCD…
Chemical reaction practicality is the core task among all symbol intelligence based chemical information processing, for example, it provides indispensable clue for further automatic synthesis route inference. Considering that chemical…
Chemical reaction mechanisms are the foundation of how chemists evaluate reactivity and feasibility, yet current Computer-Assisted Synthesis Planning (CASP) systems operate without this mechanistic reasoning. We introduce a computational…
The Mean Spherical Approximation (MSA) is a commonly-used thermodynamic theory for computing the energetics of ions in the primitive model (i.e., charged hard-sphere ions in a background dielectric). For the excess chemical potential,…
We propose terminology to classify interpretations of quantum mechanics and models that modify or complete quantum mechanics. Our focus is on models which have previously been referred to as superdeterministic (strong or weak), retrocausal…