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Calibration is defined as the ratio of the average predicted click rate to the true click rate. The optimization of calibration is essential to many online advertising recommendation systems because it directly affects the downstream bids in ads auctions and the amount of money charged to advertisers. Despite its importance, calibration optimization often suffers from a problem called "maximization bias". Maximization bias refers to the phenomenon that the maximum of predicted values overestimates the true maximum. The problem is introduced because the calibration is computed on the set selected by the prediction model itself. It persists even if unbiased predictions can be achieved on every datapoint and worsens when covariate shifts exist between the training and test sets. To mitigate this problem, we theorize the quantification of maximization bias and propose a variance-adjusting debiasing (VAD) meta-algorithm in this paper. The algorithm is efficient, robust, and practical as it is able to mitigate maximization bias problems under covariate shifts, neither incurring additional online serving costs nor compromising the ranking performance. We demonstrate the effectiveness of the proposed algorithm using a state-of-the-art recommendation neural network model on a large-scale real-world dataset.

The study of market equilibria is central to economic theory, particularly in efficiently allocating scarce resources. However, the computation of equilibrium prices at which the supply of goods matches their demand typically relies on having access to complete information on private attributes of agents, e.g., suppliers' cost functions, which are often unavailable in practice. Motivated by this practical consideration, we consider the problem of setting equilibrium prices in the incomplete information setting wherein a market operator seeks to satisfy the customer demand for a commodity by purchasing the required amount from competing suppliers with privately known cost functions unknown to the market operator. In this incomplete information setting, we consider the online learning problem of learning equilibrium prices over time while jointly optimizing three performance metrics -- unmet demand, cost regret, and payment regret -- pertinent in the context of equilibrium pricing over a horizon of $T$ periods. We first consider the setting when suppliers' cost functions are fixed and develop algorithms that achieve a regret of $O(\log \log T)$ when the customer demand is constant over time, or $O(\sqrt{T} \log \log T)$ when the demand is variable over time. Next, we consider the setting when the suppliers' cost functions can vary over time and illustrate that no online algorithm can achieve sublinear regret on all three metrics when the market operator has no information about how the cost functions change over time. Thus, we consider an augmented setting wherein the operator has access to hints/contexts that, without revealing the complete specification of the cost functions, reflect the variation in the cost functions over time and propose an algorithm with sublinear regret in this augmented setting.

We develop and test new machine learning strategies for accelerating molecular crystal structure ranking and crystal property prediction using tools from geometric deep learning on molecular graphs. Leveraging developments in graph-based learning and the availability of large molecular crystal datasets, we train models for density prediction and stability ranking which are accurate, fast to evaluate, and applicable to molecules of widely varying size and composition. Our density prediction model, MolXtalNet-D, achieves state of the art performance, with lower than 2% mean absolute error on a large and diverse test dataset. Our crystal ranking tool, MolXtalNet-S, correctly discriminates experimental samples from synthetically generated fakes and is further validated through analysis of the submissions to the Cambridge Structural Database Blind Tests 5 and 6. Our new tools are computationally cheap and flexible enough to be deployed within an existing crystal structure prediction pipeline both to reduce the search space and score/filter crystal candidates.

We present an algorithm for safe robot navigation in complex dynamic environments using a variant of model predictive equilibrium point control. We use an optimization formulation to navigate robots gracefully in dynamic environments by optimizing over a trajectory cost function at each timestep. We present a novel trajectory cost formulation that significantly reduces the conservative and deadlock behaviors and generates smooth trajectories. In particular, we propose a new collision probability function that effectively captures the risk associated with a given configuration and the time to avoid collisions based on the velocity direction. Moreover, we propose a terminal state cost based on the expected time-to-goal and time-to-collision values that helps in avoiding trajectories that could result in deadlock. We evaluate our cost formulation in multiple simulated and real-world scenarios, including narrow corridors with dynamic obstacles, and observe significantly improved navigation behavior and reduced deadlocks as compared to prior methods.

The coresets approach, also called subsampling or subset selection, aims to select a subsample as a surrogate for the observed sample. Such an approach has been used pervasively in large-scale data analysis. Existing coresets methods construct the subsample using a subset of rows from the predictor matrix. Such methods can be significantly inefficient when the predictor matrix is sparse or numerically sparse. To overcome the limitation, we develop a novel element-wise subset selection approach, called core-elements, for large-scale least squares estimation in classical linear regression. We provide a deterministic algorithm to construct the core-elements estimator, only requiring an $O(\mbox{nnz}(\mathbf{X})+rp^2)$ computational cost, where $\mathbf{X}$ is an $n\times p$ predictor matrix, $r$ is the number of elements selected from each column of $\mathbf{X}$, and $\mbox{nnz}(\cdot)$ denotes the number of non-zero elements. Theoretically, we show that the proposed estimator is unbiased and approximately minimizes an upper bound of the estimation variance. We also provide an approximation guarantee by deriving a coresets-like finite sample bound for the proposed estimator. To handle potential outliers in the data, we further combine core-elements with the median-of-means procedure, resulting in an efficient and robust estimator with theoretical consistency guarantees. Numerical studies on various synthetic and open-source datasets demonstrate the proposed method's superior performance compared to mainstream competitors.

We consider the numerical solution of the real time equilibrium Dyson equation, which is used in calculations of the dynamical properties of quantum many-body systems. We show that this equation can be written as a system of coupled, nonlinear, convolutional Volterra integro-differential equations, for which the kernel depends self-consistently on the solution. As is typical in the numerical solution of Volterra-type equations, the computational bottleneck is the quadratic-scaling cost of history integration. However, the structure of the nonlinear Volterra integral operator precludes the use of standard fast algorithms. We propose a quasilinear-scaling FFT-based algorithm which respects the structure of the nonlinear integral operator. The resulting method can reach large propagation times, and is thus well-suited to explore quantum many-body phenomena at low energy scales. We demonstrate the solver with two standard model systems: the Bethe graph, and the Sachdev-Ye-Kitaev model.

The flocking motion control is concerned with managing the possible conflicts between local and team objectives of multi-agent systems. The overall control process guides the agents while monitoring the flock-cohesiveness and localization. The underlying mechanisms may degrade due to overlooking the unmodeled uncertainties associated with the flock dynamics and formation. On another side, the efficiencies of the various control designs rely on how quickly they can adapt to different dynamic situations in real-time. An online model-free policy iteration mechanism is developed here to guide a flock of agents to follow an independent command generator over a time-varying graph topology. The strength of connectivity between any two agents or the graph edge weight is decided using a position adjacency dependent function. An online recursive least squares approach is adopted to tune the guidance strategies without knowing the dynamics of the agents or those of the command generator. It is compared with another reinforcement learning approach from the literature which is based on a value iteration technique. The simulation results of the policy iteration mechanism revealed fast learning and convergence behaviors with less computational effort.

While Nash equilibrium has emerged as the central game-theoretic solution concept, many important games contain several Nash equilibria and we must determine how to select between them in order to create real strategic agents. Several Nash equilibrium refinement concepts have been proposed and studied for sequential imperfect-information games, the most prominent being trembling-hand perfect equilibrium, quasi-perfect equilibrium, and recently one-sided quasi-perfect equilibrium. These concepts are robust to certain arbitrarily small mistakes, and are guaranteed to always exist; however, we argue that neither of these is the correct concept for developing strong agents in sequential games of imperfect information. We define a new equilibrium refinement concept for extensive-form games called observable perfect equilibrium in which the solution is robust over trembles in publicly-observable action probabilities (not necessarily over all action probabilities that may not be observable by opposing players). Observable perfect equilibrium correctly captures the assumption that the opponent is playing as rationally as possible given mistakes that have been observed (while previous solution concepts do not). We prove that observable perfect equilibrium is always guaranteed to exist, and demonstrate that it leads to a different solution than the prior extensive-form refinements in no-limit poker. We expect observable perfect equilibrium to be a useful equilibrium refinement concept for modeling many important imperfect-information games of interest in artificial intelligence.

The light and soft characteristics of Buoyancy Assisted Lightweight Legged Unit (BALLU) robots have a great potential to provide intrinsically safe interactions in environments involving humans, unlike many heavy and rigid robots. However, their unique and sensitive dynamics impose challenges to obtaining robust control policies in the real world. In this work, we demonstrate robust sim-to-real transfer of control policies on the BALLU robots via system identification and our novel residual physics learning method, Environment Mimic (EnvMimic). First, we model the nonlinear dynamics of the actuators by collecting hardware data and optimizing the simulation parameters. Rather than relying on standard supervised learning formulations, we utilize deep reinforcement learning to train an external force policy to match real-world trajectories, which enables us to model residual physics with greater fidelity. We analyze the improved simulation fidelity by comparing the simulation trajectories against the real-world ones. We finally demonstrate that the improved simulator allows us to learn better walking and turning policies that can be successfully deployed on the hardware of BALLU.

Bid optimization for online advertising from single advertiser's perspective has been thoroughly investigated in both academic research and industrial practice. However, existing work typically assume competitors do not change their bids, i.e., the wining price is fixed, leading to poor performance of the derived solution. Although a few studies use multi-agent reinforcement learning to set up a cooperative game, they still suffer the following drawbacks: (1) They fail to avoid collusion solutions where all the advertisers involved in an auction collude to bid an extremely low price on purpose. (2) Previous works cannot well handle the underlying complex bidding environment, leading to poor model convergence. This problem could be amplified when handling multiple objectives of advertisers which are practical demands but not considered by previous work. In this paper, we propose a novel multi-objective cooperative bid optimization formulation called Multi-Agent Cooperative bidding Games (MACG). MACG sets up a carefully designed multi-objective optimization framework where different objectives of advertisers are incorporated. A global objective to maximize the overall profit of all advertisements is added in order to encourage better cooperation and also to protect self-bidding advertisers. To avoid collusion, we also introduce an extra platform revenue constraint. We analyze the optimal functional form of the bidding formula theoretically and design a policy network accordingly to generate auction-level bids. Then we design an efficient multi-agent evolutionary strategy for model optimization. Offline experiments and online A/B tests conducted on the Taobao platform indicate both single advertiser's objective and global profit have been significantly improved compared to state-of-art methods.