Bayesian molecular design with a chemical language model

The aim of computational molecular design is the identification of promising hypothetical molecules with a predefined set of desired properties. We address the issue of accelerating the material discovery with state-of-the-art machine learning techniques. The method involves two different types of prediction; the forward and backward predictions. The objective of the forward prediction is to create a set of machine learning models on various properties of a given molecule. Inverting the trained forward models through Bayes’ law, we derive a posterior distribution for the backward prediction, which is conditioned by a desired property requirement. Exploring high-probability regions of the posterior with a sequential Monte Carlo technique, molecules that exhibit the desired properties can computationally be created. One major difficulty in the computational creation of molecules is the exclusion of the occurrence of chemically unfavorable structures. To circumvent this issue, we derive a chemical language model that acquires commonly occurring patterns of chemical fragments through natural language processing of ASCII strings of existing compounds, which follow the SMILES chemical language notation. In the backward prediction, the trained language model is used to refine chemical strings such that the properties of the resulting structures fall within the desired property region while chemically unfavorable structures are successfully removed. The present method is demonstrated through the design of small organic molecules with the property requirements on HOMO-LUMO gap and internal energy. The R package iqspr is available at the CRAN repository.     

A refinement of the Conway-Gordon theorems

In 1983, Conway-Gordon showed that for every spatial complete graph on 6 vertices, the sum of the linking numbers over all of the constituent 2-component links is congruent to 1 modulo 2, and for every spatial complete graph on 7 vertices, the sum of the Arf invariants over all of the Hamiltonian knots is also congruent to 1 modulo 2. In this article, we give integral lifts of the Conway-Gordon theorems above in terms of the square of the linking number and the second coefficient of the Conway polynomial. As applications, we give alternative topological proofs of theorems of Brown-Ramírez Alfonsín and Huh-Jeon for rectilinear spatial complete graphs which were proved by computational and combinatorial methods.     

Time periodic solutions to the Navier–Stokes equations in the rotational framework

We consider the Navier–Stokes equations in the rotational framework with the time periodic external force. We give sufficient conditions on the size of the external forces for the existence of time periodic solutions in terms of the Coriolis parameter. It follows from our conditions that the unique existence of time periodic solutions is guaranteed for large external forces provided the speed of rotation is sufficiently fast.     

Energy decay rates of elastic waves in unbounded domain with potential type of damping

In this paper we first show that the total energy of solutions for a semilinear system of elastic waves in Rn with a potential type of damping decays in an algebraic rate to zero. We study the critical potential case and we assume that the initial data have a compact support. An application for the Euler-Poisson-Darboux type dissipation V(t,x) is obtained and in this case the compactness of the support on the initial data is not necessary. Finally, we shall discuss the energy concentration region for the linear system of elastic waves in an exterior domain.     

On the category of modules of Gorenstein dimension zero

Let R be a commutative noetherian henselian non-Gorenstein local ring of depth zero. Denote by modR the category of all finitely generated R-modules, and by the full subcategory of modR consisting of all R-modules of Gorenstein dimension zero. We prove in this paper that if contains a non-free module, then it is not precovering in modR, in particular, there exist infinitely many isomorphism classes of indecomposable R-modules of Gorenstein dimension zero.     

Global existence of solutions for semilinear damped wave equation in 2-D exterior domain

We consider a mixed problem of a damped wave equation u_tt−Δu+u_t=|u|^p in the two dimensional exterior domain case. Small global in time solutions can be constructed in the case when the power p on the nonlinear term |u|^p satisfies p∗=2<p<+∞. For this purpose we shall deal with a radially symmetric solution in the exterior domain. A new device developed in Ikehata-Matsuyama (Sci. Math. Japon. 55 (2002) 33) plays an effective role.     

An unknotting theorem for delta and sharp edge‐homotopy

Two spatial embeddings of a graph are said to be delta (resp. sharp) edge‐homotopic if they are transformed into each other by self delta (resp. sharp) moves and ambient isotopies. We show that any two spatial embeddings of a graph are delta (resp. sharp) edge‐homotopic if and only if the graph does not contain a subgraph which is homeomorphic to the theta graph or the disjoint union of two 1‐spheres, or equivalently G is homeomorphic to a bouquet. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Self-oscillation of polymer chains with rhythmical soluble-insoluble changes

Self-oscillation of polymer chains in an aqueous solution has been achieved. The ruthenium catalyst for the Belousov-Zhabotinsky reaction was polymerized by using N-isopropylacrylamide and dissolved into the solution containing the BZ substrates. Periodical soluble-insoluble changes of the polymer chain were spontaneously induced by the BZ reaction. The conformational oscillations of the polymer were measured as the optical transmittance changes of the solution. This is the first report that rhythmical and reversible soluble-insoluble changes of polymer chains are realized under constant and homogeneous conditions. The transducing system from chemical energy of the BZ reaction to optical information has been constructed.     

Exchange effects in the optical detection ESR of F centers in KCl

A new ESR line associated with F centers has been observed by the use of the optical detection technique in KCl. It can be interpreted as being due to an exchanged-coupled pair or cluster consisting of an electron in the relaxed excited state of an F center and that in the ground state of its nearby one.     

Site-selective RNA scission at two sites for precise genotyping of SNPs by mass spectrometry

Short RNA fragments containing single nucleotide polymorphism (SNP) sites have been selectively clipped out of substrate RNA by using complementary DNA having two acridine residues and Lu(III), and the genotype of the substrate is accurately and easily determined by mass analysis of these fragments.