We present a novel learning framework that consistently embeds underlying physics while bypassing a significant drawback of most modern, data-driven coarse-grained approaches in the context of molecular dynamics (MD), i.e., the availability of big data. The generation of a sufficiently large training dataset poses a computationally demanding task, while complete coverage of the atomistic configuration space is not guaranteed. As a result, the explorative capabilities of data-driven coarse-grained models are limited and may yield biased "predictive" tools. We propose a novel objective based on reverse Kullback-Leibler divergence that fully incorporates the available physics in the form of the atomistic force field. Rather than separating model learning from the data-generation procedure - the latter relies on simulating atomistic motions governed by force fields - we query the atomistic force field at sample configurations proposed by the predictive coarse-grained model. Thus, learning relies on the evaluation of the force field but does not require any MD simulation. The resulting generative coarse-grained model serves as an efficient surrogate model for predicting atomistic configurations and estimating relevant observables. Beyond obtaining a predictive coarse-grained model, we demonstrate that in the discovered lower-dimensional representation, the collective variables (CVs) are related to physicochemical properties, which are essential for gaining understanding of unexplored complex systems. We demonstrate the algorithmic advances in terms of predictive ability and the physical meaning of the revealed CVs for a bimodal potential energy function and the alanine dipeptide.

Deleting data from a trained machine learning (ML) model is a critical task in many applications. For example, we may want to remove the influence of training points that might be out of date or outliers. Regulations such as EU's General Data Protection Regulation also stipulate that individuals can request to have their data deleted. The naive approach to data deletion is to retrain the ML model on the remaining data, but this is too time consuming. Moreover there is no known efficient algorithm that exactly deletes data from most ML models. In this work, we evaluate several approaches for approximate data deletion from trained models. For the case of linear regression, we propose a new method with linear dependence on the feature dimension $d$, a significant gain over all existing methods which all have superlinear time dependence on the dimension. We also provide a new test for evaluating data deletion from linear models.

A recent line of work studies overparametrized neural networks in the "kernel regime," i.e. when the network behaves during training as a kernelized linear predictor, and thus training with gradient descent has the effect of finding the minimum RKHS norm solution. This stands in contrast to other studies which demonstrate how gradient descent on overparametrized multilayer networks can induce rich implicit biases that are not RKHS norms. Building on an observation by Chizat and Bach, we show how the scale of the initialization controls the transition between the "kernel" (aka lazy) and "rich" (aka active) regimes and affects generalization properties in multilayer homogeneous models. We also highlight an interesting role for the width of a model in the case that the predictor is not identically zero at initialization. We provide a complete and detailed analysis for a family of simple depth-$D$ models that already exhibit an interesting and meaningful transition between the kernel and rich regimes, and we also demonstrate this transition empirically for more complex matrix factorization models and multilayer non-linear networks.

Motivated by applications to distributed optimization and machine learning, we consider the distributed mean estimation problem, in which $n$ nodes are each assigned a multi-dimensional input vector, and must cooperate to estimate the mean of the input vectors, while minimizing communication. In this paper, we provide the first tight bounds for this problem, in terms of the trade-off between the amount of communication between nodes and the variance of the node estimates relative to the true value of the mean.

Graphical model selection in Markov random fields is a fundamental problem in statistics and machine learning. Two particularly prominent models, the Ising model and Gaussian model, have largely developed in parallel using different (though often related) techniques, and several practical algorithms with rigorous sample complexity bounds have been established for each. In this paper, we adapt a recently proposed algorithm of Klivans and Meka (FOCS, 2017), based on the method of multiplicative weight updates, from the Ising model to the Gaussian model, via non-trivial modifications to both the algorithm and its analysis. The algorithm enjoys a sample complexity bound that is qualitatively similar to others in the literature, has a low runtime $O(mp^2)$ in the case of $m$ samples and $p$ nodes, and can trivially be implemented in an online manner.

Finding Nash equilibria in two-player zero-sum continuous games is a central problem in machine learning, e.g. for training both GANs and robust models. The existence of pure Nash equilibria requires strong conditions which are not typically met in practice. Mixed Nash equilibria exist in greater generality and may be found using mirror descent. Yet this approach does not scale to high dimensions. To address this limitation, we parametrize mixed strategies as mixtures of particles, whose positions and weights are updated using gradient descent-ascent. We study this dynamics as an interacting gradient flow over measure spaces endowed with the Wasserstein-Fisher-Rao metric. We establish global convergence to an approximate equilibrium for the related Langevin gradient-ascent dynamic. We prove a law of large numbers that relates particle dynamics to mean-field dynamics. Our method identifies mixed equilibria in high dimensions and is demonstrably effective for training mixtures of GANs.

Although group convolutional networks are able to learn powerful representations based on symmetry patterns, they lack explicit means to learn meaningful relationships among them (e.g., relative positions and poses). In this paper, we present attentive group equivariant convolutions, a generalization of the group convolution, in which attention is applied during the course of convolution to accentuate meaningful symmetry combinations and suppress non-plausible, misleading ones. We indicate that prior work on visual attention can be described as special cases of our proposed framework and show empirically that our attentive group equivariant convolutional networks consistently outperform conventional group convolutional networks on benchmark image datasets. Simultaneously, we provide interpretability to the learned concepts through the visualization of equivariant attention maps.

A common strategy in modern learning systems is to learn a representation that is useful for many tasks, a.k.a. representation learning. We study this strategy in the imitation learning setting for Markov decision processes (MDPs) where multiple experts' trajectories are available. We formulate representation learning as a bi-level optimization problem where the "outer" optimization tries to learn the joint representation and the "inner" optimization encodes the imitation learning setup and tries to learn task-specific parameters. We instantiate this framework for the imitation learning settings of behavior cloning and observation-alone. Theoretically, we show using our framework that representation learning can provide sample complexity benefits for imitation learning in both settings. We also provide proof-of-concept experiments to verify our theory.

Robotic agents should be able to learn from sub-symbolic sensor data, and at the same time, be able to reason about objects and communicate with humans on a symbolic level. This raises the question of how to overcome the gap between symbolic and sub-symbolic artificial intelligence. We propose a semantic world modeling approach based on bottom-up object anchoring using an object-centered representation of the world. Perceptual anchoring processes continuous perceptual sensor data and maintains a correspondence to a symbolic representation. We extend the definitions of anchoring to handle multi-modal probability distributions and we couple the resulting symbol anchoring system to a probabilistic logic reasoner for performing inference. Furthermore, we use statistical relational learning to enable the anchoring framework to learn symbolic knowledge in the form of a set of probabilistic logic rules of the world from noisy and sub-symbolic sensor input. The resulting framework, which combines perceptual anchoring and statistical relational learning, is able to maintain a semantic world model of all the objects that have been perceived over time, while still exploiting the expressiveness of logical rules to reason about the state of objects which are not directly observed through sensory input data. To validate our approach we demonstrate, on the one hand, the ability of our system to perform probabilistic reasoning over multi-modal probability distributions, and on the other hand, the learning of probabilistic logical rules from anchored objects produced by perceptual observations. The learned logical rules are, subsequently, used to assess our proposed probabilistic anchoring procedure. We demonstrate our system in a setting involving object interactions where object occlusions arise and where probabilistic inference is needed to correctly anchor objects.

Thompson sampling is a methodology for multi-armed bandit problems that is known to enjoy favorable performance in both theory and practice. It does, however, have a significant limitation computationally, arising from the need for samples from posterior distributions at every iteration. We propose two Markov Chain Monte Carlo (MCMC) methods tailored to Thompson sampling to address this issue. We construct quickly converging Langevin algorithms to generate approximate samples that have accuracy guarantees, and we leverage novel posterior concentration rates to analyze the regret of the resulting approximate Thompson sampling algorithm. Further, we specify the necessary hyper-parameters for the MCMC procedure to guarantee optimal instance-dependent frequentist regret while having low computational complexity. In particular, our algorithms take advantage of both posterior concentration and a sample reuse mechanism to ensure that only a constant number of iterations and a constant amount of data is needed in each round. The resulting approximate Thompson sampling algorithm has logarithmic regret and its computational complexity does not scale with the time horizon of the algorithm.