Zero-Shot 3D Drug Design by Sketching and Generating

Drug design is a crucial step in the drug discovery cycle. Recently, various deep learning-based methods design drugs by generating novel molecules from scratch, avoiding traversing large-scale drug libraries. However, they depend on scarce experimental data or time-consuming docking simulation, leading to overfitting issues with limited training data and slow generation speed. In this study, we propose the zero-shot drug design method DESERT (Drug dEsign by SkEtching and geneRaTing). Specifically, DESERT splits the design process into two stages: sketching and generating, and bridges them with the molecular shape. The two-stage fashion enables our method to utilize the large-scale molecular database to reduce the need for experimental data and docking simulation. Experiments show that DESERT achieves a new state-of-the-art at a fast speed.Comment: NeurIPS 2022 camera-read

Constraints on the DGP Universe using observational Hubble parameter

AbstractIn this work, we use observations of the Hubble parameter from the differential ages of passively evolving galaxies and the recent detection of the Baryon Acoustic Oscillations (BAO) at z1=0.35 to constrain the Dvali–Gabadadze–Porrati (DGP) Universe. For the case with a curvature term, we set a prior h=0.73±0.03 and the best-fit values suggest a spatially closed Universe. For a flat Universe, we set h free and we get consistent results with other recent analyses

Gapless topological Fulde-Ferrell superfluidity in spin-orbit coupled Fermi gases

Topological superfluids usually refer to a superfluid state which is gapped in the bulk but metallic at the boundary. Here we report that a gapless, topologically non-trivial superfluid with inhomogeneous Fulde-Ferrell pairing order parameter can emerge in a two-dimensional spin-orbit coupled Fermi gas, in the presence of both in-plane and out-of-plane Zeeman fields. The Fulde-Ferrell pairing - induced by the spin-orbit coupling and in-plane Zeeman field - is responsible for this gapless feature. This exotic superfluid has a significant Berezinskii-Kosterlitz-Thouless (BKT) transition temperature and has robust Majorana edge modes against disorder owing to its topological nature.Comment: 5 pages, 5 figures; add the results on the critical BKT temperature and superfluid density, as well as the discussion on the robustness of the chiral edge states against disorde

Surface Chern-Simons theory for third-order topological insulators and superconductors

Three-dimensional 3rd-order topological insulators (TOTIs) and superconductors (TOTSCs), as the highestorder topological phases hosting zero corner modes in physical dimension, has sparked extensive research interest. However, such topological states have not been discovered in reality due to the lack of experimental schemes of realization. Here, we propose a novel surface Chern-Simons (CS) theory for 3rd-order topological phases, and show that the theory enables a feasible and systematic design of TOTIs and TOTSCs. We show that the emergence of zero Dirac (Majorana) corner modes is entirely captured by an emergent $\mathbb{Z}_{2}$ CS term that can be further characterized by a novel two-particle Wess-Zumino (WZ) term uncovered here in the surfaces of three-dimensional topological materials. Importantly, our proposed CS term characterization and two-particle WZ term mechanism provide a unique perspective to design TOTIs (TOTSCs) in terms of minimal ingredients, feasibly guiding the search for underlying materials, with promising candidates being discussed. This work shall advance both the theoretical and experimental research for highest-order topological matters.Comment: 5+11 pages, 4+5 figure