Generative AI: driving productivity and scientific breakthroughs in pharmaceutical R&D.

The rapid advancement of generative artificial intelligence (AI) is reshaping pharmaceutical research and development (R&D), offering opportunities across drug discovery and development. Generative AI (GenAI) enhances productivity by enabling virtual assistants, which help automate routine tasks. It advances novel small-molecule drug design and drives new machine learning (ML) applications through synthetic data generation.

De Novo Molecule Design by Translating from Reduced Graphs to SMILES.

A key component of automated molecular design is the generation of compound ideas for subsequent filtering and assessment. Recently deep learning approaches have been explored as alternatives to traditional de novo molecular design techniques. Deep learning algorithms rely on learning from large pools of molecules represented as molecular graphs (generally SMILES), and several approaches can be used to tailor the generated molecules to defined regions of chemical space.

Fluctuation theorems and the generalized Gibbs ensemble in integrable systems.

We derive fluctuation relations for a many-body quantum system prepared in a generalized Gibbs ensemble subject to a general nonequilibrium protocol. By considering isolated integrable systems, we find generalizations to the Tasaki-Crooks and Jarzynski relations. Our approach is illustrated by studying the one-dimensional quantum Ising model subject to a sudden change in the transverse field, where we find that the statistics of the work done and irreversible entropy show signatures of quantum criticality.

Localization in space and time in disordered-lattice open quantum dynamics.

We study a two-dimensional tight-binding lattice for excitons with on-site disorder, coupled to a thermal environment at infinite temperature. The disorder acts to localize an exciton spatially, while the environment generates dynamics which enable exploration of the lattice. Although the steady state of the system is trivially uniform, we observe a rich dynamics and uncover a dynamical phase transition in the space of temporal trajectories.

Generalized Dicke nonequilibrium dynamics in trapped ions.

We explore trapped ions as a setting to investigate nonequilibrium phases in a generalized Dicke model of dissipative spins coupled to phonon modes. We find a rich dynamical phase diagram including superradiantlike regimes, dynamical phase coexistence, and phonon-lasing behavior. A particular advantage of trapped ions is that these phases and transitions among them can be probed in situ through fluorescence.

Phase transitions in trajectories of a superconducting single-electron transistor coupled to a resonator.

Recent progress in the study of dynamical phase transitions has been made with a large-deviation approach to study trajectories of stochastic jumps using a thermodynamic formalism. We study this method applied to an open quantum system consisting of a superconducting single-electron transistor, near the Josephson quasiparticle resonance, coupled to a resonator. We find that the dynamical behavior shown in rare trajectories can be rich even when the mean dynamical activity is small, and thus the formalism gives insights into the form of fluctuations.