Computer Aided Aroma Design. I. Molecular knowledge framework

Computer Aided Aroma Design (CAAD) is likely to become a hot issue as the REACH EC document targets many aroma compounds to require substitution. The two crucial steps in CAMD are the generation of candidate molecules and the estimation of properties, which can be difficult when complex molecular structures like odours are sought and when their odour quality are definitely subjective whereas their odour intensity are partly subjective as stated in Rossitier’s review (1996). In part I, provided that classification rules like those presented in part II exist to assess the odour quality, the CAAD methodology presented proceeds with a multilevel approach matched by a versatile and novel molecular framework. It can distinguish the infinitesimal chemical structure differences, like in isomers, that are responsible for different odour quality and intensity. Besides, its chemical graph concepts are well suited for genetic algorithm sampling techniques used for an efficient screening of large molecules such as aroma. Finally, an input/output XML format based on the aggregation of CML and ThermoML enables to store the molecular classes but also any subjective or objective property values computed during the CAAD process

Tuning the average path length of complex networks and its influence to the emergent dynamics of the majority-rule model

We show how appropriate rewiring with the aid of Metropolis Monte Carlo computational experiments can be exploited to create network topologies possessing prescribed values of the average path length (APL) while keeping the same connectivity degree and clustering coefficient distributions. Using the proposed rewiring rules we illustrate how the emergent dynamics of the celebrated majority-rule model are shaped by the distinct impact of the APL attesting the need for developing efficient algorithms for tuning such network characteristics.Comment: 10 figure

Differentiable Programming Tensor Networks

Differentiable programming is a fresh programming paradigm which composes parameterized algorithmic components and trains them using automatic differentiation (AD). The concept emerges from deep learning but is not only limited to training neural networks. We present theory and practice of programming tensor network algorithms in a fully differentiable way. By formulating the tensor network algorithm as a computation graph, one can compute higher order derivatives of the program accurately and efficiently using AD. We present essential techniques to differentiate through the tensor networks contractions, including stable AD for tensor decomposition and efficient backpropagation through fixed point iterations. As a demonstration, we compute the specific heat of the Ising model directly by taking the second order derivative of the free energy obtained in the tensor renormalization group calculation. Next, we perform gradient based variational optimization of infinite projected entangled pair states for quantum antiferromagnetic Heisenberg model and obtain start-of-the-art variational energy and magnetization with moderate efforts. Differentiable programming removes laborious human efforts in deriving and implementing analytical gradients for tensor network programs, which opens the door to more innovations in tensor network algorithms and applications.Comment: Typos corrected, discussion and refs added; revised version accepted for publication in PRX. Source code available at https://github.com/wangleiphy/tensorgra

CSP design model and tool support

The CSP paradigm is known as a powerful concept for designing and analysing the architectural and behavioural parts of concurrent software. Although the theory of CSP is useful for mathematicians, the programming language occam has been derived from CSP that is useful for any engineering practice. Nowadays, the concept of occam/CSP can be used for almost every object-oriented programming language. This paper describes a tree-based description model and prototype tool that elevates the use of occam/CSP concepts at the design level and performs code generation to Java, C, C++, and machine-readable CSP for the level of implementation. The tree-based description model can be used to browse through the generated source code. The tool is a kind of browser that is able to assist modern workbenches (like Borland Builder, Microsoft Visual C++ and 20-SIM) with coding concurrency. The tool will guide the user through the design trajectory using support messages and several semantic and syntax rule checks. The machine-readable CSP can be read by FDR, enabling more advanced analysis on the design. Early experiments with the prototype tool show that the browser concept, combined with the tree-based description model, enables a user-friendly way to create a design using the CSP concepts and benefits. The design tool is available from our URL, http://www.rt.el.utwente.nl/javapp