AtomNet PoseRanker: Enriching Ligand Pose Quality for Dynamic Proteins in Virtual High-Throughput Screens.

Structure-based, virtual High-Throughput Screening (vHTS) methods for predicting ligand activity in drug discovery are important when there are no or relatively few known compounds that interact with a therapeutic target of interest. State-of-the-art computational vHTS necessarily relies on effective methods for pose sampling and docking and generating an accurate affinity score from the docked poses. However, proteins are dynamic; ligands bind to a conformational ensemble.

Density Waves and Jet Emission Asymmetry in Bose Fireworks.

A Bose condensate, subject to periodic modulation of the two-body interactions, was recently observed to emit matter-wave jets resembling fireworks [Nature (London) 551, 356 (2017)NATUAS0028-083610.1038/nature24272]. In this Letter, combining experiment with numerical simulation, we demonstrate that these "Bose fireworks" represent a late stage in a complex time evolution of the driven condensate.

Observation of Density-Dependent Gauge Fields in a Bose-Einstein Condensate Based on Micromotion Control in a Shaken Two-Dimensional Lattice.

We demonstrate a density-dependent gauge field, induced by atomic interactions, for quantum gases. The gauge field results from the synchronous coupling between the interactions and micromotion of the atoms in a modulated two-dimensional optical lattice. As a first step, we show that a coherent shaking of the lattice in two directions can couple the momentum and interactions of atoms and break the fourfold symmetry of the lattice.

Predicting molecular properties with covariant compositional networks.

Density functional theory (DFT) is the most successful and widely used approach for computing the electronic structure of matter. However, for tasks involving large sets of candidate molecules, running DFT separately for every possible compound of interest is forbiddingly expensive. In this paper, we propose a neural network based machine learning algorithm which, assuming a sufficiently large training sample of actual DFT results, can instead learn to predict certain properties of molecules purely from their molecular graphs.

Direct Lattice Shaking of Bose Condensates: Finite Momentum Superfluids.

We address band engineering in the presence of periodic driving by numerically shaking a lattice containing a bosonic condensate. By not restricting to simplified band structure models we are able to address arbitrary values of the shaking frequency, amplitude, and interaction strengths g. For "near-resonant" shaking frequencies with moderate g, a quantum phase transition to a finite momentum superfluid is obtained with Kibble-Zurek scaling and quantitative agreement with experiment.

Quasicondensation in Two-Dimensional Fermi Gases.

In this paper we follow the analysis and protocols of recent experiments, combined with simple theory, to arrive at a physical understanding of quasi-condensation in two dimensional Fermi gases. A key signature of quasi-condensation, which contains aspects of Berezinskiĭ-Kosterlitz-Thouless behavior, is a strong zero momentum peak in the pair momentum distribution. Importantly, this peak emerges at a reasonably well defined onset temperature.

Roton-maxon excitation spectrum of Bose condensates in a shaken optical lattice.

We present experimental evidence showing that an interacting Bose condensate in a shaken optical lattice develops a roton-maxon excitation spectrum, a feature normally associated with superfluid helium. The roton-maxon feature originates from the double-well dispersion in the shaken lattice, and can be controlled by both the atomic interaction and the lattice modulation amplitude. We determine the excitation spectrum using Bragg spectroscopy and measure the critical velocity by dragging a weak speckle potential through the condensate-both techniques are based on a digital micromirror device.

Half-quantum vortex molecules in a binary dipolar Bose gas.

We study the ground state phases of a rotating two-component, or binary, Bose-Einstein condensate, wherein one component possesses a large permanent magnetic dipole moment. A variety of nontrivial phases emerge in this system, including a half-quantum vortex (HQV) chain phase and a HQV molecule phase, where HQVs bind at short distances. We attribute these phases to the development of a minimum in the HQV interaction potential, which emerges without coherent coupling or attractive interactions between the components.

Meron ground state of Rashba spin-orbit-coupled dipolar bosons.

We study the effects of dipolar interactions on a Bose-Einstein condensate with synthetically generated Rashba spin-orbit coupling. The dipolar interaction we consider includes terms that couple spin and orbital angular momentum in a way perfectly congruent with the single-particle Rashba coupling. We show that this internal spin-orbit coupling plays a crucial role in the rich ground-state phase diagram of the trapped condensate.

Magnetically generated spin-orbit coupling for ultracold atoms.

We present a new technique for producing two- and three-dimensional Rashba-type spin-orbit couplings for ultracold atoms without involving light. The method relies on a sequence of pulsed inhomogeneous magnetic fields imprinting suitable phase gradients on the atoms. For sufficiently short pulse durations, the time-averaged Hamiltonian well approximates the Rashba Hamiltonian.

Synthetic 3D spin-orbit coupling.

We describe a method for creating a three-dimensional analogue to Rashba spin-orbit coupling in systems of ultracold atoms. This laser induced coupling uses Raman transitions to link four internal atomic states with a tetrahedral geometry, and gives rise to a Dirac point that is robust against environmental perturbations. We present an exact result showing that such a spin-orbit coupling in a fermionic system always gives rise to a molecular bound state.