RESUMEN
Computational chemistry is an essential tool in the pharmaceutical industry. Quantum computing is a fast evolving technology that promises to completely shift the computational capabilities in many areas of chemical research by bringing into reach currently impossible calculations. This perspective illustrates the near-future applicability of quantum computation of molecules to pharmaceutical problems. We briefly summarize and compare the scaling properties of state-of-the-art quantum algorithms and provide novel estimates of the quantum computational cost of simulating progressively larger embedding regions of a pharmaceutically relevant covalent protein-drug complex involving the drug Ibrutinib. Carrying out these calculations requires an error-corrected quantum architecture that we describe. Our estimates showcase that recent developments on quantum phase estimation algorithms have dramatically reduced the quantum resources needed to run fully quantum calculations in active spaces of around 50 orbitals and electrons, from estimated over 1000 years using the Trotterization approach to just a few days with sparse qubitization, painting a picture of fast and exciting progress in this nascent field.
Asunto(s)
Metodologías Computacionales , Teoría Cuántica , Descubrimiento de Drogas , Electrones , Preparaciones FarmacéuticasRESUMEN
In iterated games, a player can unilaterally exert influence over the outcome through a careful choice of strategy. A powerful class of such "payoff control" strategies was discovered by Press and Dyson (2012). Their so-called "zero-determinant" (ZD) strategies allow a player to unilaterally enforce a linear relationship between both players' payoffs. It was subsequently shown by Chen and Zinger (2014) that when the slope of this linear relationship is positive, ZD strategies are robustly effective against a selfishly optimizing co-player, in that all adapting paths of the selfish player lead to the maximal payoffs for both players (at least when there are certain restrictions on the game parameters). In this paper, we investigate the efficacy of selfish learning against a fixed player in more general settings, for both ZD and non-ZD strategies. We first prove that in any symmetric 2[Formula: see text]2 game, the selfish player's final strategy must be of a certain form and cannot be fully stochastic. We then show that there are prisoner's dilemma interactions for which selfish optimization does not always lead to maximal payoffs against fixed ZD strategies with positive slope. We give examples of selfish adapting paths that lead to locally but not globally optimal payoffs, undermining the robustness of payoff control strategies. For non-ZD strategies, these pathologies arise regardless of the original restrictions on the game parameters. Our results illuminate the difficulty of implementing robust payoff control and selfish optimization, even in the simplest context of playing against a fixed strategy.