Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy

We present an extension of our Molecular Transformer model combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention. The single-step retrosynthetic model sets a new state of the art for predicting reactants as well as reagents, solvents and catalysts for each retrosynthetic step. We introduce four metrics (coverage, class diversity, round-trip accuracy and Jensen–Shannon divergence) to evaluate the single-step retrosynthetic models, using the forward prediction and a reaction classification model always based on the transformer architecture. The hypergraph is constructed on the fly, and the nodes are filtered and further expanded based on a Bayesian-like probability. We critically assessed the end-to-end framework with several retrosynthesis examples from literature and academic exams. Overall, the frameworks have an excellent performance with few weaknesses related to the training data. The use of the introduced metrics opens up the possibility to optimize entire retrosynthetic frameworks by focusing on the performance of the single-step model only.

We present an extension of our Molecular Transformer model combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention.     

The Gross–Pitaevskii equation: Bäcklund transformations and admitted solutions

Bäcklund transformations are applied to study the Gross–Pitaevskii equation. Supported by previous results, a class of Bäcklund transformations admitted by this equation are constructed. Schwarzian derivative as well as its invariance properties turn out to represent a key tool in the present investigation. Examples and explicit solutions of the Gross–Pitaevskii equation are obtained.

     

Rainfalls during great Forbush decreases

Summary The changes of rainfall values during great Forbush decreases recorded by the low-latitudinal neutron monitor of Huancayo (47 events from 1956 through 1992) were examined. The data on precipitations were taken from the State of S?o Paulo and from the Amazonian region, Brazil. As a rule, the data from more than 50 meteorological stations were used for each events. The main result is the following: during strong decreases of cosmic-ray flux in the atmosphere (great Forbush decreases) the precipitation value is decreased. The effect of rainfall changes is seen more distinctly if wet seasons are considered.     

Enhanced nanoparticle detection with liquid droplet resonators

Whispering gallery mode particle sensing experiments are commonly performed with solid resonators, whereby the sensing volume is limited to the weak evanescent tail of the mode near the resonator surface. In this work we discuss in detail the sensitivity enhancements achievable in liquid droplet resonators wherein the stronger internal fields and convenient means of particle delivery can be exploited. Asymptotic formulae are derived for the relative resonance shift, line broadening and mode splitting of TE and TM modes in liquid droplet resonators. As a corollary the relative fraction of internal and external mode energy follows, which is shown to govern achievable sensitivity enhancements of solute concentration measurements in droplet sensors. Experimental measurements of nanoparticle concentration based on whispering gallery mode resonance broadening are also presented.     

Sugar-Based Ionic Liquids: Multifaceted Challenges and Intriguing Potential

Carbohydrates represent a promising option in transitioning from oil-based chemical resources to renewable ones, with the goal of developing chemistries for a sustainable future. Cellulose, hemicellulose, and largely available monosaccharides already provide useful chemical building blocks, so-called platform chemicals, such as levulinic acid and hydroxymethyl furfural, as well as solvents like cyrene or gamma-valerolactone. Therefore, there is great anticipation for novel applications involving materials and chemicals derived from sugars. In the field of ionic liquids (ILs), sugar-based ILs have been overlooked for a long time, mainly on account of their multistep demanding preparation. However, exploring new strategies for accessing sugar-based ILs, their study, and their exploitation, are attracting increasing interest. This is due to the growing concerns about the negative (eco)toxicity profile of most ILs in conjunction with their non-sustainable nature. In the present review, a literature survey concerning the development of sugar-based ILs since 2011 is presented. Their preparation strategies and thermal behavior analyses, sorted by sugar type, make up the first two sections with the intention to provide the reader with a useful guide. A final overview of the potential applications of sugar-based ILs and their future perspectives complement the present analysis.     

Introduction to session 5

Applied Biochemistry and Biotechnology -     

On maximum additive Hermitian rank-metric codes

Journal of Algebraic Combinatorics - Inspired by the work of Zhou (Des Codes Cryptogr 88:841–850, 2020) based on the paper of Schmidt (J Algebraic Combin 42(2):635–670, 2015), we...     

Quantum b?cklund transformations: Some ideas and examples

We propose a mechanical (Hamiltonian) interpretation of the so-called spectrality property introduced by Sklyanin and Kuznetsov in the context of B?cklund transformations (BTs) for finite-dimensional integrable systems. This property turns out to be deeply connected with the Hamilton-Jacobi separation of variables and can lead to the explicit integration of the corresponding model using the BTs. We show that once such a construction is given, we can interpret the Baxter Q-operator defining the quantum BTs as the Green??s function or the propagator of the time-dependent Schr?dinger equation for an interpolating Hamiltonian.     

On the intersection problem for linear sets in the projective line

The aim of this paper is to investigate the intersection problem between two linear sets in the projective line over a finite field. In particular, we analyze the intersection between two clubs with possibly different maximum fields of linearity. We also consider the intersection between a certain linear set of maximum rank and any other linear set of the same rank. The strategy relies on the study of certain algebraic curves whose rational points describe the intersection of the two linear sets. Among other geometric and algebraic tools, function field theory and the Hasse–Weil bound play a crucial role. As an application, we give asymptotic results on semifields of BEL-rank two.