The ability to handle single molecules as effectively as macroscopic building blocks would enable the construction of complex supramolecular structures inaccessible to self-assembly. The fundamental challenges obstructing this goal are the uncontrolled variability and poor observability of atomic-scale conformations. Here, we present a strategy to work around both obstacles and demonstrate autonomous robotic nanofabrication by manipulating single molecules. Our approach uses reinforcement learning (RL), which finds solution strategies even in the face of large uncertainty and sparse feedback. We demonstrate the potential of our RL approach by removing molecules autonomously with a scanning probe microscope from a supramolecular structure. Our RL agent reaches an excellent performance, enabling us to automate a task that previously had to be performed by a human. We anticipate that our work opens the way toward autonomous agents for the robotic construction of functional supramolecular structures with speed, precision, and perseverance beyond our current capabilities.
A recent trend in machine learning has been to enrich learned models with the ability to explain their own predictions. The emerging field of explainable AI (XAI) has so far mainly focused on supervised learning, in particular, deep neural network classifiers. In many practical problems, however, the label information is not given and the goal is instead to discover the underlying structure of the data, for example, its clusters. While powerful methods exist for extracting the cluster structure in data, they typically do not answer the question why a certain data point has been assigned to a given cluster. We propose a new framework that can, for the first time, explain cluster assignments in terms of input features in an efficient and reliable manner. It is based on the novel insight that clustering models can be rewritten as neural networks-or "neuralized." Cluster predictions of the obtained networks can then be quickly and accurately attributed to the input features. Several showcases demonstrate the ability of our method to assess the quality of learned clusters and to extract novel insights from the analyzed data and representations.
This paper presents the results of the Dynamic Pricing Challenge, held on the occasion of the 17 th INFORMS Revenue Management and Pricing Section Conference on June 29-30, 2017 in Amsterdam, The Netherlands. For this challenge, participants submitted algorithms for pricing and demand learning of which the numerical performance was analyzed in simulated market environments. This allows consideration of market dynamics that are not analytically tractable or can not be empirically analyzed due to practical complications. Our findings implicate that the relative performance of algorithms varies substantially across different market dynamics, which confirms the intrinsic complexity of pricing and learning in the presence of competition.
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