A modified repulsive bridge correction to accurate evaluation of solvation free energy in integral equation theory for molecular liquids

Integral equation theory for molecular liquids is one of the powerful frameworks to evaluate solvation free energy (SFE). Different from molecular simulation methods, the theory computes SFE in an analytical manner. In particular, the correction method proposed by Kovalenko and Hirata [Chem. Phys. Lett.290, 237 (Year: 1998);Kovalenko and Hirata J. Chem. Phys.113, 2793 (Year: 2000)]10.1063/1.1305885 is quite efficient in the accurate evaluation of SFE. However, the application has been limited to aqueous solution systems. In the present study, an improved method is proposed that is applicable to a wide range of solution systems. The SFE of a variety of solute molecules in chloroform and benzene solvents is evaluated. A key is the adequate treatment of excluded volume in SFE calculation. By utilizing the information of chemical bonds in the solvent molecule, the accurate computation of SFE is achieved

End-to-end Structure-Aware Convolutional Networks for Knowledge Base Completion

Knowledge graph embedding has been an active research topic for knowledge base completion, with progressive improvement from the initial TransE, TransH, DistMult et al to the current state-of-the-art ConvE. ConvE uses 2D convolution over embeddings and multiple layers of nonlinear features to model knowledge graphs. The model can be efficiently trained and scalable to large knowledge graphs. However, there is no structure enforcement in the embedding space of ConvE. The recent graph convolutional network (GCN) provides another way of learning graph node embedding by successfully utilizing graph connectivity structure. In this work, we propose a novel end-to-end Structure-Aware Convolutional Network (SACN) that takes the benefit of GCN and ConvE together. SACN consists of an encoder of a weighted graph convolutional network (WGCN), and a decoder of a convolutional network called Conv-TransE. WGCN utilizes knowledge graph node structure, node attributes and edge relation types. It has learnable weights that adapt the amount of information from neighbors used in local aggregation, leading to more accurate embeddings of graph nodes. Node attributes in the graph are represented as additional nodes in the WGCN. The decoder Conv-TransE enables the state-of-the-art ConvE to be translational between entities and relations while keeps the same link prediction performance as ConvE. We demonstrate the effectiveness of the proposed SACN on standard FB15k-237 and WN18RR datasets, and it gives about 10% relative improvement over the state-of-the-art ConvE in terms of HITS@1, HITS@3 and [email protected]: The Thirty-Third AAAI Conference on Artificial Intelligence (AAAI 2019

New results on classical and quantum counter automata

We show that one-way quantum one-counter automaton with zero-error is more powerful than its probabilistic counterpart on promise problems. Then, we obtain a similar separation result between Las Vegas one-way probabilistic one-counter automaton and one-way deterministic one-counter automaton. We also obtain new results on classical counter automata regarding language recognition. It was conjectured that one-way probabilistic one blind-counter automata cannot recognize Kleene closure of equality language [A. Yakaryilmaz: Superiority of one-way and realtime quantum machines. RAIRO - Theor. Inf. and Applic. 46(4): 615-641 (2012)]. We show that this conjecture is false, and also show several separation results for blind/non-blind counter automata.Comment: 21 page

Multi-hadron spectroscopy in a large physical volume

We demonstrate the efficacy of the stochastic LapH method to treat all-to-all quark propagation on a $N_f = 2+1$ CLS ensemble with large linear spatial extent $L = 5.5$ fm, allowing us to obtain the benchmark elastic isovector p-wave pion-pion scattering amplitude to good precision already on a relatively small number of gauge configurations. These results hold promise for multi-hadron spectroscopy at close-to-physical pion mass with exponential finite-volume effects under control.Comment: 8 pages, 4 figures. Presented at Lattice 2017, the 35th International Symposium on Lattice Field Theory, Granada, Spain, 18-24 June 201