Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions

We present a systematic investigation using graph neural networks (GNNs) to model organic chemical reactions. To do so, we prepared a dataset collection of four ubiquitous reactions from the organic chemistry literature. We evaluate seven different GNN architectures for classification tasks pertaining to the identification of experimental reagents and conditions. We find that models are able to identify specific graph features that affect reaction conditions and lead to accurate predictions. The results herein show great promise in advancing molecular machine learning.

Deep Bayesian Quadrature Policy Optimization

We study the problem of obtaining accurate policy gradient estimates. This challenge manifests in how best to estimate the policy gradient integral equation using a finite number of samples. Monte-Carlo methods have been the default choice for this purpose, despite suffering from high variance in the gradient estimates. On the other hand, more sample efficient alternatives like Bayesian quadrature methods are less scalable due to their high computational complexity. In this work, we propose deep Bayesian quadrature policy gradient (DBQPG), a computationally efficient high-dimensional generalization of Bayesian quadrature, to estimate the policy gradient integral equation. We show that DBQPG can substitute Monte-Carlo estimation in policy gradient methods, and demonstrate its effectiveness on a set of continuous control benchmarks for robotic locomotion. In comparison to Monte-Carlo estimation, DBQPG provides (i) more accurate gradient estimates with a significantly lower variance, (ii) a consistent improvement in the sample complexity and average return for several on-policy deep policy gradient algorithms, and, (iii) a methodological way to quantify the uncertainty in gradient estimation that can be incorporated to further improve the performance.

Average-case Complexity of Teaching Convex Polytopes via Halfspace Queries

We examine the task of locating a target region among those induced by intersections of $n$ halfspaces in $\mathbb{R}^d$. This generic task connects to fundamental machine learning problems, such as training a perceptron and learning a $\phi$-separable dichotomy. We investigate the average teaching complexity of the task, i.e., the minimal number of samples (halfspace queries) required by a teacher to help a version-space learner in locating a randomly selected target. As our main result, we show that the average-case teaching complexity is $\Theta(d)$, which is in sharp contrast to the worst-case teaching complexity of $\Theta(n)$. If instead, we consider the average-case learning complexity, the bounds have a dependency on $n$ as $\Theta(n)$ for i.i.d. queries and $\Theta(d \log(n))$ for actively chosen queries by the learner. Our proof techniques are based on novel insights from computational geometry, which allow us to count the number of convex polytopes and faces in a Euclidean space depending on the arrangement of halfspaces. Our insights allow us to establish a tight bound on the average-case complexity for $\phi$-separable dichotomies, which generalizes the known $\mathcal{O}(d)$ bound on the average number of "extreme patterns" in the classical computational geometry literature (Cover, 1965).

Learning compositional functions via multiplicative weight updates

Compositionality is a basic structural feature of both biological and artificial neural networks. Learning compositional functions via gradient descent incurs well known problems like vanishing and exploding gradients, making careful learning rate tuning essential for real-world applications. This paper proves that multiplicative weight updates satisfy a descent lemma tailored to compositional functions. Based on this lemma, we derive Madam---a multiplicative version of the Adam optimiser---and show that it can train state of the art neural network architectures without learning rate tuning. We further show that Madam is easily adapted to train natively compressed neural networks by representing their weights in a logarithmic number system. We conclude by drawing connections between multiplicative weight updates and recent findings about synapses in biology.

Competitive Policy Optimization

A core challenge in policy optimization in competitive Markov decision processes is the design of efficient optimization methods with desirable convergence and stability properties. To tackle this, we propose competitive policy optimization (CoPO), a novel policy gradient approach that exploits the game-theoretic nature of competitive games to derive policy updates. Motivated by the competitive gradient optimization method, we derive a bilinear approximation of the game objective. In contrast, off-the-shelf policy gradient methods utilize only linear approximations, and hence do not capture interactions among the players. We instantiate CoPO in two ways:(i) competitive policy gradient, and (ii) trust-region competitive policy optimization. We theoretically study these methods, and empirically investigate their behavior on a set of comprehensive, yet challenging, competitive games. We observe that they provide stable optimization, convergence to sophisticated strategies, and higher scores when played against baseline policy gradient methods.

Chance-Constrained Trajectory Optimization for Safe Exploration and Learning of Nonlinear Systems

Learning-based control algorithms require collection of abundant supervision for training. Safe exploration algorithms enable this data collection to proceed safely even when only partial knowledge is available. In this paper, we present a new episodic framework to design a sub-optimal pool of motion plans that aid exploration for learning unknown residual dynamics under safety constraints. We derive an iterative convex optimization algorithm that solves an information-cost Stochastic Nonlinear Optimal Control problem (Info-SNOC), subject to chance constraints and approximated dynamics to compute a safe trajectory. The optimization objective encodes both performance and exploration, and the safety is incorporated as distributionally robust chance constraints. The dynamics are predicted from a robust learning model. We prove the safety of rollouts from our exploration method and reduction in uncertainty over epochs ensuring consistency of our learning method. We validate the effectiveness of Info-SNOC by designing and implementing a pool of safe trajectories for a planar robot.

A General Large Neighborhood Search Framework for Solving Integer Programs

This paper studies how to design abstractions of large-scale combinatorial optimization problems that can leverage existing state-of-the-art solvers in general purpose ways, and that are amenable to data-driven design. The goal is to arrive at new approaches that can reliably outperform existing solvers in wall-clock time. We focus on solving integer programs, and ground our approach in the large neighborhood search (LNS) paradigm, which iteratively chooses a subset of variables to optimize while leaving the remainder fixed. The appeal of LNS is that it can easily use any existing solver as a subroutine, and thus can inherit the benefits of carefully engineered heuristic approaches and their software implementations. We also show that one can learn a good neighborhood selector from training data. Through an extensive empirical validation, we demonstrate that our LNS framework can significantly outperform, in wall-clock time, compared to state-of-the-art commercial solvers such as Gurobi.

Human Preference-Based Learning for High-dimensional Optimization of Exoskeleton Walking Gaits

Understanding users' gait preferences of a lower-body exoskeleton requires optimizing over the high-dimensional gait parameter space. However, existing preference-based learning methods have only explored low-dimensional domains due to computational limitations. To learn user preferences in high dimensions, this work presents LineCoSpar, a human-in-the-loop preference-based framework that enables optimization over many parameters by iteratively exploring one-dimensional subspaces. Additionally, this work identifies gait attributes that characterize broader preferences across users. In simulations and human trials, we empirically verify that LineCoSpar is a sample-efficient approach for high-dimensional preference optimization. Our analysis of the experimental data reveals a correspondence between human preferences and objective measures of dynamic stability, while also highlighting inconsistencies in the utility functions underlying different users' gait preferences. This has implications for exoskeleton gait synthesis, an active field with applications to clinical use and patient rehabilitation.

Neural-Swarm: Decentralized Close-Proximity Multirotor Control Using Learned Interactions

In this paper, we present Neural-Swarm, a nonlinear decentralized stable controller for close-proximity flight of multirotor swarms. Close-proximity control is challenging due to the complex aerodynamic interaction effects between multirotors, such as downwash from higher vehicles to lower ones. Conventional methods often fail to properly capture these interaction effects, resulting in controllers that must maintain large safety distances between vehicles, and thus are not capable of close-proximity flight. Our approach combines a nominal dynamics model with a regularized permutation-invariant Deep Neural Network (DNN) that accurately learns the high-order multi-vehicle interactions. We design a stable nonlinear tracking controller using the learned model. Experimental results demonstrate that the proposed controller significantly outperforms a baseline nonlinear tracking controller with up to four times smaller worst-case height tracking errors. We also empirically demonstrate the ability of our learned model to generalize to larger swarm sizes.

GLAS: Global-to-Local Safe Autonomy Synthesis for Multi-Robot Motion Planning with End-to-End Learning

We present GLAS: Global-to-Local Autonomy Synthesis, a provably-safe, automated distributed policy generation for multi-robot motion planning. Our approach combines the advantage of centralized planning of avoiding local minima with the advantage of decentralized controllers of scalability and distributed computation. In particular, our synthesized policies only require relative state information of nearby neighbors and obstacles, and compute a provably-safe action. Our approach has three major components: i) we generate demonstration trajectories using a global planner and extract local observations from them, ii) we use deep imitation learning to learn a decentralized policy that can run efficiently online, and iii) we introduce a novel differentiable safety module to ensure collision-free operation, enabling end-to-end policy training. Our numerical experiments demonstrate that our policies have a 20% higher success rate than ORCA across a wide range of robot and obstacle densities. We demonstrate our method on an aerial swarm, executing the policy on low-end microcontrollers in real-time.