The adsorption energies of molecular adsorbates on catalyst surfaces are key descriptors in computational catalysis research. For the relatively large reaction intermediates frequently encountered, e.g., in syngas conversion, a multitude of possible binding motifs leads to complex potential energy surfaces (PES), however. This implies that finding the optimal structure is a difficult global optimization problem, which leads to significant uncertainty about the stability of many intermediates. To tackle this issue, we present a global optimization protocol for surface adsorbate geometries which trains a surrogate machine learning potential on-the-fly. The approach is applicable to arbitrary surface models and adsorbates and minimizes both human intervention and the number of required DFT calculations by iteratively updating the training set with configurations explored by the algorithm.

Despite decades of research, existing navigation systems still face real-world challenges when deployed in the wild, e.g., in cluttered home environments or in human-occupied public spaces. To address this, we present a new class of implicit control policies combining the benefits of imitation learning with the robust handling of system constraints from Model Predictive Control (MPC). Our approach, called Performer-MPC, uses a learned cost function parameterized by vision context embeddings provided by Performers -- a low-rank implicit-attention Transformer. We jointly train the cost function and construct the controller relying on it, effectively solving end-to-end the corresponding bi-level optimization problem. We show that the resulting policy improves standard MPC performance by leveraging a few expert demonstrations of the desired navigation behavior in different challenging real-world scenarios. Compared with a standard MPC policy, Performer-MPC achieves >40% better goal reached in cluttered environments and >65% better on social metrics when navigating around humans.

Optimal control in robotics has been increasingly popular in recent years and has been applied in many applications involving complex dynamical systems. Closed-loop optimal control strategies include model predictive control (MPC) and time-varying linear controllers optimized through iLQR. However, such feedback controllers rely on the information of the current state, limiting the range of robotic applications where the robot needs to remember what it has done before to act and plan accordingly. The recently proposed system level synthesis (SLS) framework circumvents this limitation via a richer controller structure with memory. In this work, we propose to optimally design reactive anticipatory robot skills with memory by extending SLS to tracking problems involving nonlinear systems and nonquadratic cost functions. We showcase our method with two scenarios exploiting task precisions and object affordances in pick-and-place tasks in a simulated and a real environment with a 7-axis Franka Emika robot.

Energy-function-based safety certificates can provide provable safety guarantees for the safe control tasks of complex robotic systems. However, all recent studies about learning-based energy function synthesis only consider the feasibility, which might cause over-conservativeness and result in less efficient controllers. In this work, we proposed the magnitude regularization technique to improve the efficiency of safe controllers by reducing the conservativeness inside the energy function while keeping the promising provable safety guarantees. Specifically, we quantify the conservativeness by the magnitude of the energy function, and we reduce the conservativeness by adding a magnitude regularization term to the synthesis loss. We propose the SafeMR algorithm that uses reinforcement learning (RL) for the synthesis to unify the learning processes of safe controllers and energy functions. Experimental results show that the proposed method does reduce the conservativeness of the energy functions and outperforms the baselines in terms of the controller efficiency while guaranteeing safety.

Nowadays self-paced learning (SPL) is an important machine learning paradigm that mimics the cognitive process of humans and animals. The SPL regime involves a self-paced regularizer and a gradually increasing age parameter, which plays a key role in SPL but where to optimally terminate this process is still non-trivial to determine. A natural idea is to compute the solution path w.r.t. age parameter (i.e., age-path). However, current age-path algorithms are either limited to the simplest regularizer, or lack solid theoretical understanding as well as computational efficiency. To address this challenge, we propose a novel \underline{G}eneralized \underline{Ag}e-path \underline{A}lgorithm (GAGA) for SPL with various self-paced regularizers based on ordinary differential equations (ODEs) and sets control, which can learn the entire solution spectrum w.r.t. a range of age parameters. To the best of our knowledge, GAGA is the first exact path-following algorithm tackling the age-path for general self-paced regularizer. Finally the algorithmic steps of classic SVM and Lasso are described in detail. We demonstrate the performance of GAGA on real-world datasets, and find considerable speedup between our algorithm and competing baselines.

Robots have been used in all sorts of automation, and yet the design of robots remains mainly a manual task. We seek to provide design tools to automate the design of robots themselves. An important challenge in robot design automation is the large and complex design search space which grows exponentially with the number of components, making optimization difficult and sample inefficient. In this work, we present Grammar-guided Latent Space Optimization (GLSO), a framework that transforms design automation into a low-dimensional continuous optimization problem by training a graph variational autoencoder (VAE) to learn a mapping between the graph-structured design space and a continuous latent space. This transformation allows optimization to be conducted in a continuous latent space, where sample efficiency can be significantly boosted by applying algorithms such as Bayesian Optimization. GLSO guides training of the VAE using graph grammar rules and robot world space features, such that the learned latent space focus on valid robots and is easier for the optimization algorithm to explore. Importantly, the trained VAE can be reused to search for designs specialized to multiple different tasks without retraining. We evaluate GLSO by designing robots for a set of locomotion tasks in simulation, and demonstrate that our method outperforms related state-of-the-art robot design automation methods.

Seeking informative projecting directions has been an important task in utilizing sliced Wasserstein distance in applications. However, finding these directions usually requires an iterative optimization procedure over the space of projecting directions, which is computationally expensive. Moreover, the computational issue is even more severe in deep learning applications, where computing the distance between two mini-batch probability measures is repeated several times. This nested loop has been one of the main challenges that prevent the usage of sliced Wasserstein distances based on good projections in practice. To address this challenge, we propose to utilize the learning-to-optimize technique or amortized optimization to predict the informative direction of any given two mini-batch probability measures. To the best of our knowledge, this is the first work that bridges amortized optimization and sliced Wasserstein generative models. In particular, we derive linear amortized models, generalized linear amortized models, and non-linear amortized models which are corresponding to three types of novel mini-batch losses, named amortized sliced Wasserstein. We demonstrate the favorable performance of the proposed sliced losses in deep generative modeling on standard benchmark datasets.

We consider a discounted cost constrained Markov decision process (CMDP) policy optimization problem, in which an agent seeks to maximize a discounted cumulative reward subject to a number of constraints on discounted cumulative utilities. To solve this constrained optimization program, we study an online actor-critic variant of a classic primal-dual method where the gradients of both the primal and dual functions are estimated using samples from a single trajectory generated by the underlying time-varying Markov processes. This online primal-dual natural actor-critic algorithm maintains and iteratively updates three variables: a dual variable (or Lagrangian multiplier), a primal variable (or actor), and a critic variable used to estimate the gradients of both primal and dual variables. These variables are updated simultaneously but on different time scales (using different step sizes) and they are all intertwined with each other. Our main contribution is to derive a finite-time analysis for the convergence of this algorithm to the global optimum of a CMDP problem. Specifically, we show that with a proper choice of step sizes the optimality gap and constraint violation converge to zero in expectation at a rate $\mathcal{O}(1/K^{1/6})$, where K is the number of iterations. To our knowledge, this paper is the first to study the finite-time complexity of an online primal-dual actor-critic method for solving a CMDP problem. We also validate the effectiveness of this algorithm through numerical simulations.

Online continual learning, especially when task identities and task boundaries are unavailable, is a challenging continual learning setting. One representative kind of methods for online continual learning is replay-based methods, in which a replay buffer called memory is maintained to keep a small part of past samples for overcoming catastrophic forgetting. When tackling with online continual learning, most existing replay-based methods focus on single-label problems in which each sample in the data stream has only one label. But multi-label problems may also happen in the online continual learning setting in which each sample may have more than one label. In the online setting with multi-label samples, the class distribution in data stream is typically highly imbalanced, and it is challenging to control class distribution in memory since changing the number of samples belonging to one class may affect the number of samples belonging to other classes. But class distribution in memory is critical for replay-based memory to get good performance, especially when the class distribution in data stream is highly imbalanced. In this paper, we propose a simple but effective method, called optimizing class distribution in memory (OCDM), for multi-label online continual learning. OCDM formulates the memory update mechanism as an optimization problem and updates the memory by solving this problem. Experiments on two widely used multi-label datasets show that OCDM can control the class distribution in memory well and can outperform other state-of-the-art methods.

Over the last ten years, we have seen a significant increase in industrial data, tremendous improvement in computational power, and major theoretical advances in machine learning. This opens up an opportunity to use modern machine learning tools on large-scale nonlinear monitoring and control problems. This article provides a survey of recent results with applications in the process industry.