An Infinite Dimensional Approach to the Third Fundamental Theorem of Lie

We revisit the third fundamental theorem of Lie (Lie III) for finite dimensional Lie algebras in the context of infinite dimensional matrices.Comment: This is a contribution to the Proc. of the Seventh International Conference ''Symmetry in Nonlinear Mathematical Physics'' (June 24-30, 2007, Kyiv, Ukraine), published in SIGMA (Symmetry, Integrability and Geometry: Methods and Applications) at http://www.emis.de/journals/SIGMA

Microscopics of disordered two-dimensional electron gases under high magnetic fields: Equilibrium properties and dissipation in the hydrodynamic regime

We develop in detail a new formalism [as a sequel to the work of T. Champel and S. Florens, Phys. Rev. B 75, 245326 (2007)] that is well-suited for treating quantum problems involving slowly-varying potentials at high magnetic fields in two-dimensional electron gases. For an arbitrary smooth potential we show that electronic Green's function is fully determined by closed recursive expressions that take the form of a high magnetic field expansion in powers of the magnetic length l_B. For illustration we determine entirely Green's function at order l_B^3, which is then used to obtain quantum expressions for the local charge and current electronic densities at equilibrium. Such results are valid at high but finite magnetic fields and for arbitrary temperatures, as they take into account Landau level mixing processes and wave function broadening. We also check the accuracy of our general functionals against the exact solution of a one-dimensional parabolic confining potential, demonstrating the controlled character of the theory to get equilibrium properties. Finally, we show that transport in high magnetic fields can be described hydrodynamically by a local equilibrium regime and that dissipation mechanisms and quantum tunneling processes are intrinsically included at the microscopic level in our high magnetic field theory. We calculate microscopic expressions for the local conductivity tensor, which possesses both transverse and longitudinal components, providing a microscopic basis for the understanding of dissipative features in quantum Hall systems.Comment: small typos corrected; published versio

Phase space gaps and ergodicity breaking in systems with long range interactions

We study a generalized isotropic XY-model which includes both two-spin and four-spin mean-field interactions. This model can be solved in the microcanonical ensemble. It is shown that in certain parameter regions the model exhibits gaps in the magnetization at fixed energy, resulting in ergodicity breaking. This phenomenon has previously been reported in anisotropic and discrete spin models. The entropy of the model is calculated and the microcanonical phase diagram is derived, showing the existence of first order phase transitions from the ferromagnetic to a paramagnetic disordered phase. It is found that ergodicity breaking takes place both in the ferromagnetic and the paramagnetic phases. As a consequence, the system can exhibit a stable ferromagnetic phase within the paramagnetic region, and conversely a disordered phase within the magnetically ordered region

Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks

In de novo drug design, computational strategies are used to generate novel molecules with good affinity to the desired biological target. In this work, we show that recurrent neural networks can be trained as generative models for molecular structures, similar to statistical language models in natural language processing. We demonstrate that the properties of the generated molecules correlate very well with the properties of the molecules used to train the model. In order to enrich libraries with molecules active towards a given biological target, we propose to fine-tune the model with small sets of molecules, which are known to be active against that target. Against Staphylococcus aureus, the model reproduced 14% of 6051 hold-out test molecules that medicinal chemists designed, whereas against Plasmodium falciparum (Malaria) it reproduced 28% of 1240 test molecules. When coupled with a scoring function, our model can perform the complete de novo drug design cycle to generate large sets of novel molecules for drug discovery.Comment: 17 pages, 17 figure

Strong and weak semiclassical limits for some rough Hamiltonians

We present several results concerning the semiclassical limit of the time dependent Schr\"odinger equation with potentials whose regularity doesn't guarantee the uniqueness of the underlying classical flow. Different topologies for the limit are considered and the situation where two bicharateristics can be obtained out of the same initial point is emphasized