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Recent studies suggest that drug-drug interaction (DDI) prediction via computational approaches has significant importance for understanding the functions and co-prescriptions of multiple drugs. However, the existing silico DDI prediction methods either ignore the potential interactions among drug-drug pairs (DDPs), or fail to explicitly model and fuse the multi-scale drug feature representations for better prediction. In this study, we propose RGDA-DDI, a residual graph attention network (residual-GAT) and dual-attention based framework for drug-drug interaction prediction. A residual-GAT module is introduced to simultaneously learn multi-scale feature representations from drugs and DDPs. In addition, a dual-attention based feature fusion block is constructed to learn local joint interaction representations. A series of evaluation metrics demonstrate that the RGDA-DDI significantly improved DDI prediction performance on two public benchmark datasets, which provides a new insight into drug development.

Analogous to the aqueous solution where the pH of the solvent affects its multiple behaviors, the Lewis acidity-basicity of molten salts also greatly influences their thermophysical and thermochemical properties. In the study, we develop ion probes to quantitatively determine the acidity-basicity scale of molten NaCl-xAlCl3 (x = 1.5-2.1) salt using in-situ ultra-violet visible (UV-Vis) spectroscopy. With the accumulation of acidity-basicity data of NaCl-AlCl3 molten salt for a variety of compositions, the correlation between the acidity-basicity of salt and its measured fundamental properties are derived. To understand the physical and chemical features controlling the acidity-basicity variations, the structures of NaCl-xAlCl3 molten salts with different chemical compositions are investigated in terms of bonded complexes and coordination numbers. The comprehensive understanding of the correlation between composition, acidity-basicity, properties, and structures of molten salt can serve for the full screening and online monitoring of salt melt in extreme environments by simply measuring the salt acidity-basicity as developed in this study.

High-order topological phases of matter refer to the systems of $n$-dimensional bulk with the topology of $m$-th order, exhibiting $(n-m)$-dimensional boundary modes and can be characterized by topological pumping. Here, we experimentally demonstrate two types of second-order topological pumps, forming four 0-dimensional corner localized states on a 4$\times$4 square lattice array of 16 superconducting qubits. The initial ground state of the system for half-filling, as a product of four identical entangled 4-qubit states, is prepared using an adiabatic scheme. During the pumping procedure, we adiabatically modulate the superlattice Bose-Hubbard Hamiltonian by precisely controlling both the hopping strengths and on-site potentials. At the half pumping period, the system evolves to a corner-localized state in a quadrupole configuration. The robustness of the second-order topological pump is also investigated by introducing different on-site disorder. Our work studies the topological properties of high-order topological phases from the dynamical transport picture using superconducting qubits, which would inspire further research on high-order topological phases.

In recent years, there has been a surge in the development of 3D structure-based pre-trained protein models, representing a significant advancement over pre-trained protein language models in various downstream tasks. However, most existing structure-based pre-trained models primarily focus on the residue level, i.e., alpha carbon atoms, while ignoring other atoms like side chain atoms. We argue that modeling proteins at both residue and atom levels is important since the side chain atoms can also be crucial for numerous downstream tasks, for example, molecular docking. Nevertheless, we find that naively combining residue and atom information during pre-training typically fails. We identify a key reason is the information leakage caused by the inclusion of atom structure in the input, which renders residue-level pre-training tasks trivial and results in insufficiently expressive residue representations. To address this issue, we introduce a span mask pre-training strategy on 3D protein chains to learn meaningful representations of both residues and atoms. This leads to a simple yet effective approach to learning protein representation suitable for diverse downstream tasks. Extensive experimental results on binding site prediction and function prediction tasks demonstrate our proposed pre-training approach significantly outperforms other methods. Our code will be made public.

Characterizing the nature of hydrodynamical transport properties in quantum dynamics provides valuable insights into the fundamental understanding of exotic non-equilibrium phases of matter. Experimentally simulating infinite-temperature transport on large-scale complex quantum systems is of considerable interest. Here, using a controllable and coherent superconducting quantum simulator, we experimentally realize the analog quantum circuit, which can efficiently prepare the Haar-random states, and probe spin transport at infinite temperature. We observe diffusive spin transport during the unitary evolution of the ladder-type quantum simulator with ergodic dynamics. Moreover, we explore the transport properties of the systems subjected to strong disorder or a tilted potential, revealing signatures of anomalous subdiffusion in accompany with the breakdown of thermalization. Our work demonstrates a scalable method of probing infinite-temperature spin transport on analog quantum simulators, which paves the way to study other intriguing out-of-equilibrium phenomena from the perspective of transport., Comment: Main text: 13 pages, 5 figures; Supplementary: 17 pages, 16 figures, 1 table

Keyphrase prediction aims to generate phrases (keyphrases) that highly summarizes a given document. Recently, researchers have conducted in-depth studies on this task from various perspectives. In this paper, we comprehensively summarize representative studies from the perspectives of dominant models, datasets and evaluation metrics. Our work analyzes up to 167 previous works, achieving greater coverage of this task than previous surveys. Particularly, we focus highly on deep learning-based keyphrase prediction, which attracts increasing attention of this task in recent years. Afterwards, we conduct several groups of experiments to carefully compare representative models. To the best of our knowledge, our work is the first attempt to compare these models using the identical commonly-used datasets and evaluation metric, facilitating in-depth analyses of their disadvantages and advantages. Finally, we discuss the possible research directions of this task in the future., Comment: Information Processing & Management