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While recently Large Language Models (LLMs) have achieved remarkable successes, they are vulnerable to certain jailbreaking attacks that lead to generation of inappropriate or harmful content. Manual red-teaming requires finding adversarial prompts that cause such jailbreaking, e.g. by appending a suffix to a given instruction, which is inefficient and time-consuming. On the other hand, automatic adversarial prompt generation often leads to semantically meaningless attacks that can easily be detected by perplexity-based filters, may require gradient information from the target LLM, or do not scale well due to time-consuming discrete optimization processes over the token space. In this paper, we present a novel method that uses another LLM, called the AdvPrompter, to generate human-readable adversarial prompts in seconds, approximately 800 times faster than existing optimization-based approaches. We train the AdvPrompter using a novel algorithm that does not require access to the gradients of the target LLM. This process alternates between two steps: (1) generating high-quality target adversarial suffixes by optimizing the AdvPrompter predictions, and (2) low-rank fine-tuning of the AdvPrompter with the generated adversarial suffixes. The trained AdvPrompter generates suffixes that veil the input instruction without changing its meaning, such that the target LLM is lured to give a harmful response. Experimental results on popular open source target LLMs show state-of-the-art results on the AdvBench dataset, that also transfer to closed-source black-box LLM APIs. Further, we demonstrate that by fine-tuning on a synthetic dataset generated by Advprompter, LLMs can be made more robust against jailbreaking attacks while maintaining performance, i.e. high MMLU scores.

We investigate the optimal transport problem between probability measures when the underlying cost function is understood to satisfy a least action principle, also known as a Lagrangian cost. These generalizations are useful when connecting observations from a physical system, where the transport dynamics are influenced by the geometry of the system, such as obstacles, (e.g., incorporating barrier functions in the Lagrangian) and allows practitioners to incorporate a priori knowledge of the underlying system such as non-Euclidean geometries (e.g., paths must be circular). Our contributions are of computational interest, where we demonstrate the ability to efficiently compute geodesics and amortize spline-based paths, which has not been done before, even in low dimensional problems. Unlike prior work, we also output the resulting Lagrangian optimal transport map without requiring an ODE solver. We demonstrate the effectiveness of our formulation on low-dimensional examples taken from prior work.

We introduce a machine-learning framework to warm-start fixed-point optimization algorithms. Our architecture consists of a neural network mapping problem parameters to warm starts, followed by a predefined number of fixed-point iterations. We propose two loss functions designed to either minimize the fixed-point residual or the distance to a ground truth solution. In this way, the neural network predicts warm starts with the end-to-end goal of minimizing the downstream loss. An important feature of our architecture is its flexibility, in that it can predict a warm start for fixed-point algorithms run for any number of steps, without being limited to the number of steps it has been trained on. We provide PAC-Bayes generalization bounds on unseen data for common classes of fixed-point operators: contractive, linearly convergent, and averaged. Applying this framework to well-known applications in control, statistics, and signal processing, we observe a significant reduction in the number of iterations and solution time required to solve these problems, through learned warm starts.

Large language models (LLMs) with billions of parameters excel at predicting the next token in a sequence. Recent work computes non-vacuous compression-based generalization bounds for LLMs, but these bounds are vacuous for large models at the billion-parameter scale. Moreover, these bounds are obtained through restrictive compression techniques, bounding compressed models that generate low-quality text. Additionally, the tightness of these existing bounds depends on the number of IID documents in a training set rather than the much larger number of non-IID constituent tokens, leaving untapped potential for tighter bounds. In this work, we instead use properties of martingales to derive generalization bounds that benefit from the vast number of tokens in LLM training sets. Since a dataset contains far more tokens than documents, our generalization bounds not only tolerate but actually benefit from far less restrictive compression schemes. With Monarch matrices, Kronecker factorizations, and post-training quantization, we achieve non-vacuous generalization bounds for LLMs as large as LLaMA2-70B. Unlike previous approaches, our work achieves the first non-vacuous bounds for models that are deployed in practice and generate high-quality text.

Stochastic optimal control, which has the goal of driving the behavior of noisy systems, is broadly applicable in science, engineering and artificial intelligence. Our work introduces Stochastic Optimal Control Matching (SOCM), a novel Iterative Diffusion Optimization (IDO) technique for stochastic optimal control that stems from the same philosophy as the conditional score matching loss for diffusion models. That is, the control is learned via a least squares problem by trying to fit a matching vector field. The training loss, which is closely connected to the cross-entropy loss, is optimized with respect to both the control function and a family of reparameterization matrices which appear in the matching vector field. The optimization with respect to the reparameterization matrices aims at minimizing the variance of the matching vector field. Experimentally, our algorithm achieves lower error than all the existing IDO techniques for stochastic optimal control for four different control settings. The key idea underlying SOCM is the path-wise reparameterization trick, a novel technique that is of independent interest, e.g., for generative modeling.

Numerous biological and physical processes can be modeled as systems of interacting entities evolving continuously over time, e.g. the dynamics of communicating cells or physical particles. Learning the dynamics of such systems is essential for predicting the temporal evolution of populations across novel samples and unseen environments. Flow-based models allow for learning these dynamics at the population level - they model the evolution of the entire distribution of samples. However, current flow-based models are limited to a single initial population and a set of predefined conditions which describe different dynamics. We argue that multiple processes in natural sciences have to be represented as vector fields on the Wasserstein manifold of probability densities. That is, the change of the population at any moment in time depends on the population itself due to the interactions between samples. In particular, this is crucial for personalized medicine where the development of diseases and their respective treatment response depends on the microenvironment of cells specific to each patient. We propose Meta Flow Matching (MFM), a practical approach to integrating along these vector fields on the Wasserstein manifold by amortizing the flow model over the initial populations. Namely, we embed the population of samples using a Graph Neural Network (GNN) and use these embeddings to train a Flow Matching model. This gives MFM the ability to generalize over the initial distributions unlike previously proposed methods. We demonstrate the ability of MFM to improve prediction of individual treatment responses on a large scale multi-patient single-cell drug screen dataset.

Travel planning is a challenging and time-consuming task that aims to find an itinerary which satisfies multiple, interdependent constraints regarding flights, accommodations, attractions, and other travel arrangements. In this paper, we propose To the Globe (TTG), a real-time demo system that takes natural language requests from users, translates it to symbolic form via a fine-tuned Large Language Model, and produces optimal travel itineraries with Mixed Integer Linear Programming solvers. The overall system takes ~5 seconds to reply to the user request with guaranteed itineraries. To train TTG, we develop a synthetic data pipeline that generates user requests, flight and hotel information in symbolic form without human annotations, based on the statistics of real-world datasets, and fine-tune an LLM to translate NL user requests to their symbolic form, which is sent to the symbolic solver to compute optimal itineraries. Our NL-symbolic translation achieves ~91% exact match in a backtranslation metric (i.e., whether the estimated symbolic form of generated natural language matches the groundtruth), and its returned itineraries have a ratio of 0.979 compared to the optimal cost of the ground truth user request. When evaluated by users, TTG achieves consistently high Net Promoter Scores (NPS) of 35-40% on generated itinerary.

Many real-world optimization problems contain parameters that are unknown before deployment time, either due to stochasticity or to lack of information (e.g., demand or travel times in delivery problems). A common strategy in such cases is to estimate said parameters via machine learning (ML) models trained to minimize the prediction error, which however is not necessarily aligned with the downstream task-level error. The decision-focused learning (DFL) paradigm overcomes this limitation by training to directly minimize a task loss, e.g. regret. Since the latter has non-informative gradients for combinatorial problems, state-of-the-art DFL methods introduce surrogates and approximations that enable training. But these methods exploit specific assumptions about the problem structures (e.g., convex or linear problems, unknown parameters only in the objective function). We propose an alternative method that makes no such assumptions, it combines stochastic smoothing with score function gradient estimation which works on any task loss. This opens up the use of DFL methods to nonlinear objectives, uncertain parameters in the problem constraints, and even two-stage stochastic optimization. Experiments show that it typically requires more epochs, but that it is on par with specialized methods and performs especially well for the difficult case of problems with uncertainty in the constraints, in terms of solution quality, scalability, or both.

Tokenization is associated with many poorly understood shortcomings in language models (LMs), yet remains an important component for long sequence scaling purposes. This work studies how tokenization impacts model performance by analyzing and comparing the stochastic behavior of tokenized models with their byte-level, or token-free, counterparts. We discover that, even when the two models are statistically equivalent, their predictive distributions over the next byte can be substantially different, a phenomenon we term as “tokenization bias”. To fully characterize this phenomenon, we introduce the Byte-Token Representation Lemma, a framework that establishes a mapping between the learned token distribution and its equivalent byte-level distribution. From this result, we develop a next-byte sampling algorithm that eliminates tokenization bias without requiring further training or optimization. In other words, this enables zero-shot conversion of tokenized LMs into statistically equivalent token-free ones. We demonstrate its broad applicability with two use cases: fill-in-the-middle (FIM) tasks and model ensembles. In FIM tasks where input prompts may terminate mid-token, leading to out-of-distribution tokenization, our method mitigates performance degradation and achieves an approximately 18% improvement in FIM coding benchmarks, consistently outperforming the standard token healing fix. For model ensembles where each model employs a distinct vocabulary, our approach enables seamless integration, resulting in improved performance (up to 3.7%) over individual models across various standard baselines in reasoning, knowledge, and coding.

Automatically synthesizing dense rewards from natural language descriptions is a promising paradigm in reinforcement learning (RL), with applications to sparse reward problems, open-ended exploration, and hierarchical skill design. Recent works have made promising steps by exploiting the prior knowledge of large language models (LLMs). However, these approaches suffer from important limitations: they are either not scalable to problems requiring billions of environment samples; or are limited to reward functions expressible by compact code, which may require source code and have difficulty capturing nuanced semantics; or require a diverse offline dataset, which may not exist or be impossible to collect. In this work, we address these limitations through a combination of algorithmic and systems-level contributions. We propose ONI, a distributed architecture that simultaneously learns an RL policy and an intrinsic reward function using LLM feedback. Our approach annotates the agent’s collected experience via an asynchronous LLM server, which is then distilled into an intrinsic reward model. We explore a range of algorithmic choices for reward modeling with varying complexity, including hashing, classification, and ranking models. By studying their relative tradeoffs, we shed light on questions regarding intrinsic reward design for sparse reward problems. Our approach achieves state-of-the-art performance across a range of challenging, sparse reward tasks from the NetHack Learning Environment in a simple unified process, solely using the agent’s gathered experience, without requiring external datasets nor source code.

Generative modeling typically concerns the transport of a single source distribution to a single target distribution by learning (i.e., regressing onto) simple probability flows. However, in modern data-driven fields such as computer graphics and single-cell genomics, samples (say, point-clouds) from datasets can themselves be viewed as distributions (as, say, discrete measures). In these settings, the standard generative modeling paradigm of flow matching would ignore the relevant geometry of the samples. To remedy this, we propose Wasserstein flow matching (WFM), which appropriately lifts flow matching onto families of distributions by appealing to the Riemannian nature of the Wasserstein geometry. Our algorithm leverages theoretical and computational advances in (entropic) optimal transport, as well as the attention mechanism in our neural network architecture. We present two novel algorithmic contributions. First, we demonstrate how to perform generative modeling over Gaussian distributions, where we generate representations of granular cell states from single-cell genomics data. Secondly, we show that WFM can learn flows between high-dimensional and variable sized point-clouds and synthesize cellular microenvironments from spatial transcriptomics datasets.

Optimization is a ubiquitous modeling tool and is often deployed in settings which repeatedly solve similar instances of the same problem. Amortized optimization methods use learning to predict the solutions to problems in these settings, exploiting the shared structure between similar problem instances. These methods have been crucial in variational inference and reinforcement learning and are capable of solving optimization problems many orders of magnitudes times faster than traditional optimization methods that do not use amortization. This tutorial presents an introduction to the amortized optimization foundations behind these advancements and overviews their applications in variational inference, sparse coding, gradient-based meta-learning, control, reinforcement learning, convex optimization, optimal transport, and deep equilibrium networks.

This paper focuses on computing the convex conjugate operation that arises when solving Euclidean Wasserstein-2 optimal transport problems. This conjugation, which is also referred to as the Legendre-Fenchel conjugate or c-transform, is considered difficult to compute and in practice, Wasserstein-2 methods are limited by not being able to exactly conjugate the dual potentials in continuous space. I show that combining amortized approximations to the conjugate with a solver for fine-tuning is computationally easy. This combination significantly improves the quality of transport maps learned for the Wasserstein-2 benchmark by Korotin et al. (2021) and is able to model many 2-dimensional couplings and flows considered in the literature.

First-order methods are widely used to solve convex quadratic programs (QPs) in real-time applications because of their low per-iteration cost. However, they can suffer from slow convergence to accurate solutions. In this paper, we present a framework which learns an effective warm-start for a popular first-order method in real-time applications, Douglas-Rachford (DR) splitting, across a family of parametric QPs. This framework consists of two modules: a feedforward neural network block, which takes as input the parameters of the QP and outputs a warm-start, and a block which performs a fixed number of iterations of DR splitting from this warm-start and outputs a candidate solution. A key feature of our framework is its ability to do end-to-end learning as we differentiate through the DR iterations. To illustrate the effectiveness of our method, we provide generalization bounds (based on Rademacher complexity) that improve with the number of training problems and number of iterations simultaneously. We further apply our method to three real-time applications and observe that, by learning good warm-starts, we are able to significantly reduce the number of iterations required to obtain high-quality solutions.

We study the use of amortized optimization to predict optimal transport (OT) maps from the input measures, which we call Meta OT. This helps repeatedly solve similar OT problems between different measures by leveraging the knowledge and information present from past problems to rapidly predict and solve new problems. Otherwise, standard methods ignore the knowledge of the past solutions and suboptimally re-solve each problem from scratch. Meta OT models surpass the standard convergence rates of log-Sinkhorn solvers in the discrete setting and convex potentials in the continuous setting. We improve the computational time of standard OT solvers by multiple orders of magnitude in discrete and continuous transport settings between images, spherical data, and color palettes.

Simulation-free methods for training continuous-time generative models construct probability paths that go between noise distributions and individual data samples. Recent works, such as Flow Matching, derived paths that are optimal for each data sample. However, these algorithms rely on independent data and noise samples, and do not exploit underlying structure in the data distribution for constructing probability paths. We propose Multisample Flow Matching, a more general framework that uses non-trivial couplings between data and noise samples while satisfying the correct marginal constraints. At very small overhead costs, this generalization allows us to (i) reduce gradient variance during training, (ii) obtain straighter flows for the learned vector field, which allows us to generate high-quality samples using fewer function evaluations, and (iii) obtain transport maps with lower cost in high dimensions, which has applications beyond generative modeling. Importantly, we do so in a completely simulation-free manner with a simple minimization objective. We show that our proposed methods improve sample consistency on downsampled ImageNet data sets, and lead to better low-cost sample generation.

Natural agents can effectively learn from multiple data sources that differ in size, quality, and types of measurements. We study this heterogeneity in the context of offline reinforcement learning (RL) by introducing a new, practically motivated semi-supervised setting. Here, an agent has access to two sets of trajectories: labelled trajectories containing state, action, reward triplets at every timestep, along with unlabelled trajectories that contain only state and reward information. For this setting, we develop a simple meta-algorithmic pipeline that learns an inverse-dynamics model on the labelled data to obtain proxy-labels for the unlabelled data, followed by the use of any offline RL algorithm on the true and proxy-labelled trajectories. Empirically, we find this simple pipeline to be highly successful - on several D4RL benchmarks, certain offline RL algorithms can match the performance of variants trained on a fully labeled dataset even when we label only 10% trajectories from the low return regime. Finally, we perform a large-scale controlled empirical study investigating the interplay of data-centric properties of the labelled and unlabelled datasets, with algorithmic design choices (e.g., inverse dynamics, offline RL algorithm) to identify general trends and best practices for training RL agents on semi-supervised offline datasets.

Deep learning models are often used with some downstream task. Models solely trained to achieve accurate predictions may struggle to perform well on the desired downstream tasks. We propose using the task’s loss to learn a metric which parameterizes a loss to train the model.This approach does not alter the optimal prediction model itself, but rather changes the model learning to emphasize the information important for the downstream task.This enables us to achieve the best of both worlds:a prediction model trained in the original prediction space while also being valuable for the desired downstream task.We validate our approach through experiments conducted in two main settings: 1) decision-focused model learning scenarios involving portfolio optimization and budget allocation, and2) reinforcement learning in noisy environments with distracting states.

Recent works in learning-integrated optimization have shown promise in settings where the optimization problem is only partially observed or where general-purpose optimizers perform poorly without expert tuning. By learning an optimizer g to tackle these challenging problems with f as the objective, the optimization process can be substantially accelerated by leveraging past experience. Training the optimizer can be done with supervision from known optimal solutions (not always available) or implicitly by optimizing the compound function f ∘ g , but the implicit approach is slow and challenging due to frequent calls to the optimizer and sparse gradients, particularly for combinatorial solvers. To address these challenges, we propose using a smooth and learnable Landscape Surrogate M instead of composing f with g . This surrogate can be computed faster than g, provides dense and smooth gradients during training, can generalize to unseen optimization problems, and is efficiently learned via alternating optimization. We test our approach on both synthetic problems and real-world problems, achieving comparable or superior objective values compared to state-of-the-art baselines while reducing the number of calls to g . Notably, our approach outperforms existing methods for computationally expensive high-dimensional problems.

We introduce Koopman Constrained Policy Optimization (KCPO), combining implicitly differentiable model predictive control with a deep Koopman autoencoder for robot learning in unknown and nonlinear dynamical systems. KCPO is a new policy optimization algorithm that trains neural policies end-to-end with hard box constraints on controls. Guaranteed satisfaction of hard constraints helps ensure the performance and safety of robots. We perform imitation learning with KCPO to recover expert policies on the Simple Pendulum, Cartpole Swing-Up, Reacher, and Differential Drive environments, outperforming baseline methods in generalizing to out-of-distribution constraints in most environments after training.

Cross-domain imitation learning studies how to leverage expert demonstrations of one agent to train an imitation agent with a different embodiment or morphology. Comparing trajectories and stationary distributions between the expert and imitation agents is challenging because they live on different systems that may not even have the same dimensionality. We propose Gromov-Wasserstein Imitation Learning (GWIL), a method for cross-domain imitation that uses the Gromov-Wasserstein distance to align and compare states between the different spaces of the agents. Our theory formally characterizes the scenarios where GWIL preserves optimality, revealing its possibilities and limitations. We demonstrate the effectiveness of GWIL in non-trivial continuous control domains ranging from simple rigid transformation of the expert domain to arbitrary transformation of the state-action space.

Continuous Normalizing Flows (CNFs) are a class of generative models that transform a prior distribution to a model distribution by solving an ordinary differential equation (ODE). We propose to train CNFs on manifolds by minimizing probability path divergence (PPD), a novel family of divergences between the probability density path generated by the CNF and a target probability density path. PPD is formulated using a logarithmic mass conservation formula which is a linear first order partial differential equation relating the log target probabilities and the CNF’s defining vector field. PPD has several key benefits over existing methods: it sidesteps the need to solve an ODE per iteration, readily applies to manifold data, scales to high dimensions, and is compatible with a large family of target paths interpolating pure noise and data in finite time. Theoretically, PPD is shown to bound classical probability divergences. Empirically, we show that CNFs learned by minimizing PPD achieve state-of-the-art results in likelihoods and sample quality on existing low-dimensional manifold benchmarks, and is the first example of a generative model to scale to moderately high dimensional manifolds.

Mapping between discrete and continuous distributions is a difficult task and many have had to resort to approximate or heuristical approaches. We propose a tessellation-based approach that directly learns quantization boundaries on a continuous space, complete with exact likelihood evaluations. This is done through constructing normalizing flows on convex polytopes parameterized through a differentiable Voronoi tessellation. Using a simple homeomorphism with an efficient log determinant Jacobian, we can then cheaply parameterize distributions on convex polytopes.

We explore this approach in two application settings, mapping from discrete to continuous and vice versa. Firstly, a Voronoi dequantization allows automatically learning quantization boundaries in a multidimensional space. The location of boundaries and distances between regions can encode useful structural relations between the quantized discrete values. Secondly, a Voronoi mixture model has constant computation cost for likelihood evaluation regardless of the number of mixture components. Empirically, we show improvements over existing methods across a range of structured data modalities, and find that we can achieve a significant gain from just adding Voronoi mixtures to a baseline model.

We present Theseus, an efficient application-agnostic open source library for differentiable nonlinear least squares (DNLS) optimization built on PyTorch, providing a common framework for end-to-end structured learning in robotics and vision. Existing DNLS implementations are application specific and do not always incorporate many ingredients important for efficiency. Theseus is application-agnostic, as we illustrate with several example applications that are built using the same underlying differentiable components, such as second-order optimizers, standard costs functions, and Lie groups. For efficiency, Theseus incorporates support for sparse solvers, automatic vectorization, batching, GPU acceleration, and gradient computation with implicit differentiation and direct loss minimization. We do extensive performance evaluation in a set of applications, demonstrating significant efficiency gains and better scalability when these features are incorporated.

We introduce Nocturne, a new 2D driving simulator for investigating multi-agent coordination under partial observability. The focus of Nocturne is to enable research into inference and theory of mind in real-world multi-agent settings without the computational overhead of computer vision and feature extraction from images. Agents in this simulator only observe an obstructed view of the scene, mimicking human visual sensing constraints. Unlike existing benchmarks that are bottlenecked by rendering human-like observations directly using a camera input, Nocturne uses efficient intersection methods to compute a vectorized set of visible features in a C++ back-end, allowing the simulator to run at 2000+ steps-per-second. Using open-source trajectory and map data, we construct a simulator to load and replay arbitrary trajectories and scenes from real-world driving data. Using this environment, we benchmark reinforcement-learning and imitation-learning agents and demonstrate that the agents are quite far from human-level coordination ability and deviate significantly from the expert trajectories.

Model-based reinforcement learning approaches add explicit domain knowledge to agents in hopes of improving the sample-efficiency in comparison to model-free agents. However, in practice model-based methods are unable to achieve the same asymptotic performance on challenging continuous control tasks due to the complexity of learning and controlling an explicit world model. In this paper we investigate the stochastic value gradient (SVG), which is a well-known family of methods for controlling continuous systems which includes model-based approaches that distill a model-based value expansion into a model-free policy. We consider a variant of the model-based SVG that scales to larger systems and uses 1) an entropy regularization to help with exploration, 2) a learned deterministic world model to improve the short-horizon value estimate, and 3) a learned model-free value estimate after the model’s rollout. This SVG variation captures the model-free soft actor-critic method as an instance when the model rollout horizon is zero, and otherwise uses short-horizon model rollouts to improve the value estimate for the policy update. We surpass the asymptotic performance of other model-based methods on the proprioceptive MuJoCo locomotion tasks from the OpenAI gym, including a humanoid. We notably achieve these results with a simple deterministic world model without requiring an ensemble.

Modeling distributions on Riemannian manifolds is a crucial component in understanding non-Euclidean data that arises, e.g., in physics and geology. The budding approaches in this space are limited by representational and computational tradeoffs. We propose and study a class of flows that uses convex potentials from Riemannian optimal transport. These are universal and can model distributions on any compact Riemannian manifold without requiring domain knowledge of the manifold to be integrated into the architecture. We demonstrate that these flows can model standard distributions on spheres, and tori, on synthetic and geological data.

Bridging logical and algorithmic reasoning with modern machine learning techniques is a fundamental challenge with potentially transformative impact. On the algorithmic side, many NP-hard problems can be expressed as integer programs, in which the constraints play the role of their “combinatorial specification”. In this work, we aim to integrate integer programming solvers into neural network architectures as layers capable of learning both the cost terms and the constraints. The resulting end-to-end trainable architectures jointly extract features from raw data and solve a suitable (learned) combinatorial problem with state-of-the-art integer programming solvers. We demonstrate the potential of such layers with an extensive performance analysis on synthetic data and with a demonstration on a competitive computer vision keypoint matching benchmark.

Lookahead search has been a critical component of recent AI successes, such as in the games of chess, go, and poker. However, the search methods used in these games, and in many other settings, are tabular. Tabular search methods do not scale well with the size of the search space, and this problem is exacerbated by stochasticity and partial observability. In this work we replace tabular search with online model-based fine-tuning of a policy neural network via reinforcement learning, and show that this approach outperforms state-of-the-art search algorithms in benchmark settings. In particular, we use our search algorithm to achieve a new state-of-the-art result in self-play Hanabi, and show the generality of our algorithm by also showing that it outperforms tabular search in the Atari game Ms. Pacman.

Dynamic time warping (DTW) is a useful method for aligning, comparing and combining time series, but it requires them to live in comparable spaces. In this work, we consider a setting in which time series live on different spaces without a sensible ground metric, causing DTW to become ill-defined. To alleviate this, we propose Gromov dynamic time warping (GDTW), a distance between time series on potentially incomparable spaces that avoids the comparability requirement by instead considering intra-relational geometry. We derive a Frank-Wolfe algorithm for computing it and demonstrate its effectiveness at aligning, combining and comparing time series living on incomparable spaces. We further propose a smoothed version of GDTW as a differentiable loss and assess its properties in a variety of settings, including barycentric averaging, generative modeling and imitation learning.

The existing Neural ODE formulation relies on an explicit knowledge of the termination time. We extend Neural ODEs to implicitly defined termination criteria modeled by neural event functions, which can be chained together and differentiated through. Neural Event ODEs are capable of modeling discrete (instantaneous) changes in a continuous-time system, without prior knowledge of when these changes should occur or how many such changes should exist. We test our approach in modeling hybrid discrete- and continuous- systems such as switching dynamical systems and collision in multi-body systems, and we propose simulation-based training of point processes with applications in discrete control.

We propose a new class of parameterizations for spatio-temporal point processes which leverage Neural ODEs as a computational method and enable flexible, high-fidelity models of discrete events that are localized in continuous time and space. Central to our approach is a combination of recurrent continuous-time neural networks with two novel neural architectures, i.e., Jump and Attentive Continuous-time Normalizing Flows. This approach allows us to learn complex distributions for both the spatial and temporal domain and to condition non-trivially on the observed event history. We validate our models on data sets from a wide variety of contexts such as seismology, epidemiology, urban mobility, and neuroscience.

Training an agent to solve control tasks directly from high-dimensional images with model-free reinforcement learning (RL) has proven difficult. The agent needs to learn a latent representation together with a control policy to perform the task. Fitting a high-capacity encoder using a scarce reward signal is not only sample inefficient, but also prone to suboptimal convergence. Two ways to improve sample efficiency are to extract relevant features for the task and use off-policy algorithms. We dissect various approaches of learning good latent features, and conclude that the image reconstruction loss is the essential ingredient that enables efficient and stable representation learning in image-based RL. Following these findings, we devise an off-policy actor-critic algorithm with an auxiliary decoder that trains end-to-end and matches state-of-the-art performance across both model-free and model-based algorithms on many challenging control tasks. We release our code to encourage future research on image-based RL.

Fixed-point iterations are at the heart of numerical computing and are often a computational bottleneck in real-time applications that typically need a fast solution of moderate accuracy. We present neural fixed-point acceleration which combines ideas from meta-learning and classical acceleration methods to automatically learn to accelerate fixed-point problems that are drawn from a distribution. We apply our framework to SCS, the state-of-the-art solver for convex cone programming, and design models and loss functions to overcome the challenges of learning over unrolled optimization and acceleration instabilities. Our work brings neural acceleration into any optimization problem expressible with CVXPY.

Multi-marginal optimal transport enables one to compare multiple probability measures, which increasingly finds application in multi-task learning problems. One practical limitation of multi-marginal transport is computational scalability in the number of measures, samples and dimensionality. In this work, we propose a multi-marginal optimal transport paradigm based on random one-dimensional projections, whose (generalized) distance we term the sliced multi-marginal Wasserstein distance. To construct this distance, we introduce a characterization of the one-dimensional multi-marginal Kantorovich problem and use it to highlight a number of properties of the sliced multi-marginal Wasserstein distance. In particular, we show that (i) the sliced multi-marginal Wasserstein distance is a (generalized) metric that induces the same topology as the standard Wasserstein distance, (ii) it admits a dimension-free sample complexity, (iii) it is tightly connected with the problem of barycentric averaging under the sliced-Wasserstein metric. We conclude by illustrating the sliced multi-marginal Wasserstein on multi-task density estimation and multi-dynamics reinforcement learning problems.

The gradients of convex functions are expressive models of non-trivial vector fields. For example, Brenier’s theorem yields that the optimal transport map between any two measures on Euclidean space under the squared distance is realized as a convex gradient, which is a key insight used in recent generative flow models. In this paper, we study how to model convex gradients by integrating a Jacobian-vector product parameterized by a neural network, which we call the Input Convex Gradient Network (ICGN). We theoretically study ICGNs and compare them to taking the gradient of an Input-Convex Neural Network (ICNN), empirically demonstrating that a single layer ICGN can fit a toy example better than a single layer ICNN. Lastly, we explore extensions to deeper networks and connections to constructions from Riemannian geometry.

We study imitation learning from visual observations only for controlling dynamical systems with continuous states and actions. This setting is attractive due to the large amount of video data available from which agents could learn from. However, it is challenging due to i) not observing the actions and ii) the high-dimensional visual space. In this setting, we explore recipes for imitation learning based on adversarial learning and optimal transport. These recipes enable us to scale these methods to attain expert-level performance on visual continuous control tasks in the DeepMind control suite. We investigate the tradeoffs of these approaches and present a comprehensive evaluation of the key design choices. To encourage reproducible research in this area, we provide an easy-to-use implementation for benchmarking visual imitation learning, including our methods and expert demonstrations.

Model-based reinforcement learning is a compelling framework for data-efficient learning of agents that interact with the world. This family of algorithms has many subcomponents that need to be carefully selected and tuned. As a result the entry-bar for researchers to approach the field and to deploy it in real-world tasks can be daunting. In this paper, we present MBRL-Lib - a machine learning library for model-based reinforcement learning in continuous state-action spaces based on PyTorch. MBRL-Lib is designed as a platform for both researchers, to easily develop, debug and compare new algorithms, and non-expert user, to lower the entry-bar of deploying state-of-the-art algorithms.

We study the Cross-Entropy Method (CEM) for the non-convex optimization of a continuous and parameterized objective function and introduce a differentiable variant (DCEM) that enables us to differentiate the output of CEM with respect to the objective function’s parameters. In the machine learning setting this brings CEM inside of the end-to-end learning pipeline where this has otherwise been impossible. We show applications in a synthetic energy-based structured prediction task and in non-convex continuous control. In the control setting we show on the simulated cheetah and walker tasks that we can embed their optimal action sequences with DCEM and then use policy optimization to fine-tune components of the controller as a step towards combining model-based and model-free RL.

Model-based reinforcement learning (MBRL) has been shown to be a powerful framework for data-efficiently learning control of continuous tasks. Recent work in MBRL has mostly focused on using more advanced function approximators and planning schemes, with little development of the general framework. In this paper, we identify a fundamental issue of the standard MBRL framework-what we call the objective mismatch issue. Objective mismatch arises when one objective is optimized in the hope that a second, often uncorrelated, metric will also be optimized. In the context of MBRL, we characterize the objective mismatch between training the forward dynamics model with respect to the likelihood of the one-step ahead prediction, and the overall goal of improving performance on a downstream control task. For example, this issue can emerge with the realization that dynamics models effective for a specific task do not necessarily need to be globally accurate, and vice versa globally accurate models might not be sufficiently accurate locally to obtain good control performance on a specific task. In our experiments, we study this objective mismatch issue and demonstrate that the likelihood of one-step ahead predictions is not always correlated with control performance. This observation highlights a critical limitation in the MBRL framework which will require further research to be fully understood and addressed. We propose an initial method to mitigate the mismatch issue by re-weighting dynamics model training. Building on it, we conclude with a discussion about other potential directions of research for addressing this issue.

QNSTOP consists of serial and parallel (OpenMP) Fortran 2003 codes for the quasi-Newton stochastic optimization method of Castle and Trosset. For stochastic problems, convergence theory exists for the particular algorithmic choices and parameter values used in QNSTOP. Both the parallel driver subroutine, which offers several parallel decomposition strategies, and the serial driver subroutine can be used for stochastic optimization or deterministic global optimization, based on an input switch. QNSTOP is particularly effective for “noisy” deterministic problems, using only objective function values. Some performance data for computational systems biology problems is given.

We propose the Neural Potts Model objective as an amortized optimization problem. The objective enables training a single model with shared parameters to explicitly model energy landscapes across multiple protein families. Given a protein sequence as input, the model is trained to predict a pairwise coupling matrix for a Potts model energy function describing the local evolutionary landscape of the sequence. Couplings can be predicted for novel sequences. A controlled ablation experiment assessing unsupervised contact prediction on sets of related protein families finds a gain from amortization for low-depth multiple sequence alignments; the result is then confirmed on a database with broad coverage of protein sequences.

We present a new class of learnable Riemannian manifolds with a metric parameterized by a deep neural network. The core manifold operations–specifically the Riemannian exponential and logarithmic maps–are solved using approximate numerical techniques. Input and parameter gradients are computed with an adjoint sensitivity analysis. This enables us to fit geodesics and distances with gradient-based optimization of both on-manifold values and the manifold itself. We demonstrate our method’s capability to model smooth, flexible metric structures in graph embedding tasks.

Domain-specific modeling priors and specialized components are becoming increasingly important to the machine learning field. These components integrate specialized knowledge that we have as humans into model. We argue in this thesis that optimization methods provide an expressive set of operations that should be part of the machine learning practitioner’s modeling toolbox. We present two foundational approaches for optimization-based modeling: 1) the OptNet architecture that integrates optimization problems as individual layers in larger end-to-end trainable deep networks, and 2) the input-convex neural network (ICNN) architecture that helps make inference and learning in deep energy-based models and structured prediction more tractable. We then show how to use the OptNet approach 1) as a way of combining model-free and model-based reinforcement learning and 2) for top-k learning problems. We conclude by showing how to differentiate cone programs and turn the cvxpy domain specific language into a differentiable optimization layer that enables rapid prototyping of the approaches in this thesis.

Recent work has shown how to embed differentiable optimization problems (that is, problems whose solutions can be backpropagated through) as layers within deep learning architectures. This method provides a useful inductive bias for certain problems, but existing software for differentiable optimization layers is rigid and difficult to apply to new settings. In this paper, we propose an approach to differentiating through disciplined convex programs, a subclass of convex optimization problems used by domain-specific languages (DSLs) for convex optimization. We introduce disciplined parametrized programming, a subset of disciplined convex programming, and we show that every disciplined parametrized program can be represented as the composition of an affine map from parameters to problem data, a solver, and an affine map from the solver’s solution to a solution of the original problem (a new form we refer to as affine-solver-affine form). We then demonstrate how to efficiently differentiate through each of these components, allowing for end-to-end analytical differentiation through the entire convex program. We implement our methodology in version 1.1 of CVXPY, a popular Python-embedded DSL for convex optimization, and additionally implement differentiable layers for disciplined convex programs in PyTorch and TensorFlow 2.0. Our implementation significantly lowers the barrier to using convex optimization problems in differentiable programs. We present applications in linear machine learning models and in stochastic control, and we show that our layer is competitive (in execution time) compared to specialized differentiable solvers from past work.

We propose the Limited Multi-Label (LML) projection layer as a new primitive operation for end-to-end learning systems. The LML layer provides a probabilistic way of modeling multi-label predictions limited to having exactly k labels. We derive efficient forward and backward passes for this layer and show how the layer can be used to optimize the top-k recall for multi-label tasks with incomplete label information. We evaluate LML layers on top-k CIFAR-100 classification and scene graph generation. We show that LML layers add a negligible amount of computational overhead, strictly improve the model’s representational capacity, and improve accuracy. We also revisit the truncated top-k entropy method as a competitive baseline for top-k classification.

Many (but not all) approaches self-qualifying as “meta-learning” in deep learning and reinforcement learning fit a common pattern of approximating the solution to a nested optimization problem. In this paper, we give a formalization of this shared pattern, which we call GIMLI, prove its general requirements, and derive a general-purpose algorithm for implementing similar approaches. Based on this analysis and algorithm, we describe a library of our design, higher, which we share with the community to assist and enable future research into these kinds of meta-learning approaches. We end the paper by showcasing the practical applications of this framework and library through illustrative experiments and ablation studies which they facilitate.

We consider the setting of an agent with a fixed body interacting with an unknown and uncertain external world. We show that models trained to predict proprioceptive information about the agent’s body come to represent objects in the external world. In spite of being trained with only internally available signals, these dynamic body models come to represent external objects through the necessity of predicting their effects on the agent’s own body. That is, the model learns holistic persistent representations of objects in the world, even though the only training signals are body signals. Our dynamics model is able to successfully predict distributions over 132 sensor readings over 100 steps into the future and we demonstrate that even when the body is no longer in contact with an object, the latent variables of the dynamics model continue to represent its shape. We show that active data collection by maximizing the entropy of predictions about the body-touch sensors, proprioception and vestibular information-leads to learning of dynamic models that show superior performance when used for control. We also collect data from a real robotic hand and show that the same models can be used to answer questions about properties of objects in the real world. Videos with qualitative results of our models are available here.

In this paper we present foundations for using model predictive control (MPC) as a differentiable policy class in reinforcement learning. Specifically, we differentiate through MPC by using the KKT conditions of the convex approximation at a fixed point of the solver. Using this strategy, we are able to learn the cost and dynamics of a controller via end-to-end learning in a larger system. We empirically show results in an imitation learning setting, demonstrating that we can recover the underlying dynamics and cost more efficiently and reliably than with a generic neural network policy class

A fundamental challenge in imperfect-information games is that states do not have well-defined values. As a result, depth-limited search algorithms used in single-agent settings and perfect-information games do not apply. This paper introduces a principled way to conduct depth-limited solving in imperfect-information games by allowing the opponent to choose among a number of strategies for the remainder of the game at the depth limit. Each one of these strategies results in a different set of values for leaf nodes. This forces an agent to be robust to the different strategies an opponent may employ. We demonstrate the effectiveness of this approach by building a master-level heads-up no-limit Texas hold’em poker AI that defeats two prior top agents using only a 4-core CPU and 16 GB of memory. Developing such a powerful agent would have previously required a supercomputer.

We show how to build the components of a privacy-aware, live video analytics ecosystem from the bottom up, starting with OpenFace, our new open-source face recognition system that approaches state-of-the-art accuracy. Integrating OpenFace with interframe tracking, we build RTFace, a mechanism for denaturing video streams that selectively blurs faces according to specified policies at full frame rates. This enables privacy management for live video analytics while providing a secure approach for handling retrospective policy exceptions. Finally, we present a scalable, privacy-aware architecture for large camera networks using RTFace and show how it can be an enabler for a vibrant ecosystem and marketplace of privacy-aware video streams and analytics services.

This paper presents OptNet, a network architecture that integrates optimization problems (here, specifically in the form of quadratic programs) as individual layers in larger end-to-end trainable deep networks. These layers encode constraints and complex dependencies between the hidden states that traditional convolutional and fully-connected layers often cannot capture. In this paper, we explore the foundations for such an architecture: we show how techniques from sensitivity analysis, bilevel optimization, and implicit differentiation can be used to exactly differentiate through these layers and with respect to layer parameters; we develop a highly efficient solver for these layers that exploits fast GPU-based batch solves within a primal-dual interior point method, and which provides backpropagation gradients with virtually no additional cost on top of the solve; and we highlight the application of these approaches in several problems. In one notable example, we show that the method is capable of learning to play mini-Sudoku (4x4) given just input and output games, with no a priori information about the rules of the game; this highlights the ability of our architecture to learn hard constraints better than other neural architectures.

This paper presents the input convex neural network architecture. These are scalar-valued (potentially deep) neural networks with constraints on the network parameters such that the output of the network is a convex function of (some of) the inputs. The networks allow for efficient inference via optimization over some inputs to the network given others, and can be applied to settings including structured prediction, data imputation, reinforcement learning, and others. In this paper we lay the basic groundwork for these models, proposing methods for inference, optimization and learning, and analyze their representational power. We show that many existing neural network architectures can be made input-convex with a minor modification, and develop specialized optimization algorithms tailored to this setting. Finally, we highlight the performance of the methods on multi-label prediction, image completion, and reinforcement learning problems, where we show improvement over the existing state of the art in many cases.

As machine learning techniques have become more ubiquitous, it has become common to see machine learning prediction algorithms operating within some larger process. However, the criteria by which we train machine learning algorithms often differ from the ultimate criteria on which we evaluate them. This paper proposes an end-to-end approach for learning probabilistic machine learning models within the context of stochastic programming, in a manner that directly captures the ultimate task-based objective for which they will be used. We then present two experimental evaluations of the proposed approach, one as applied to a generic inventory stock problem and the second to a real-world electrical grid scheduling task. In both cases, we show that the proposed approach can outperform both a traditional modeling approach and a purely black-box policy optimization approach.

Parameter estimation in discrete or continuous deterministic cell cycle models is challenging for several reasons, including the nature of what can be observed, and the accuracy and quantity of those observations. The challenge is even greater for stochastic models, where the number of simulations and amount of empirical data must be even larger to obtain statistically valid parameter estimates. The two main contributions of this work are (1) stochastic model parameter estimation based on directly matching multivariate probability distributions, and (2) a new quasi-Newton algorithm class QNSTOP for stochastic optimization problems. QNSTOP directly uses the random objective function value samples rather than creating ensemble statistics. QNSTOP is used here to directly match empirical and simulated joint probability distributions rather than matching summary statistics. Results are given for a current state-of-the-art stochastic cell cycle model of budding yeast, whose predictions match well some summary statistics and one-dimensional distributions from empirical data, but do not match well the empirical joint distributions. The nature of the mismatch provides insight into the weakness in the stochastic model.

VM handoff enables rapid and transparent placement changes to executing code in edge computing use cases where the safety and management attributes of VM encapsulation are important. This versatile primitive offers the functionality of classic live migration but is highly optimized for the edge. Over WAN bandwidths ranging from 5 to 25 Mbps, VM handoff migrates a running 8 GB VM in about a minute, with a downtime of a few tens of seconds. By dynamically adapting to varying network bandwidth and processing load, VM handoff is more than an order of magnitude faster than live migration at those bandwidths.

An emerging class of interactive wearable cognitive assistance applications is poised to become one of the key demonstrators of edge computing infrastructure. In this paper, we design seven such applications and evaluate their performance in terms of latency across a range of edge computing configurations, mobile hardware, and wireless networks, including 4G LTE. We also devise a novel multi-algorithm approach that leverages temporal locality to reduce end-to-end latency by 60% to 70%, without sacrificing accuracy. Finally, we derive target latencies for our applications, and show that edge computing is crucial to meeting these targets.

We present OpenFace, our new open-source face recognition system that approaches state-of-the-art accuracy. Integrating OpenFace with inter-frame tracking, we build RTFace, a mechanism for denaturing video streams that selectively blurs faces according to specified policies at full frame rates. This enables privacy management for live video analytics while providing a secure approach for handling retrospective policy exceptions. Finally, we present a scalable, privacy-aware architecture for large camera networks using RTFace.

Cameras are becoming ubiquitous in the Internet of Things (IoT) and can use face recognition technology to improve context. There is a large accuracy gap between today’s publicly available face recognition systems and the state-of-the-art private face recognition systems. This paper presents our OpenFace face recognition library that bridges this accuracy gap. We show that OpenFace provides near-human accuracy on the LFW benchmark and present a new classification benchmark for mobile scenarios. This paper is intended for non-experts interested in using OpenFace and provides a light introduction to the deep neural network techniques we use.

We released OpenFace in October 2015 as an open source library under the Apache 2.0 license. It is available at: http://cmusatyalab.github.io/openface/

Sum-Product Networks (SPNs) are probabilistic inference machines that admit exact inference in linear time in the size of the network. Existing parameter learning approaches for SPNs are largely based on the maximum likelihood principle and hence are subject to overfitting compared to more Bayesian approaches. Exact Bayesian posterior inference for SPNs is computationally intractable. Both standard variational inference and posterior sampling for SPNs are computationally infeasible even for networks of moderate size due to the large number of local latent variables per instance. In this work, we propose a novel deterministic collapsed variational inference algorithm for SPNs that is computationally efficient, easy to implement and at the same time allows us to incorporate prior information into the optimization formulation. Extensive experiments show a significant improvement in accuracy compared with a maximum likelihood based approach.

Computational offloading services at the edge of the Internet for mobile devices are becoming a reality. Using a wide range of mobile applications, we explore how such infrastructure improves latency and energy consumption relative to the cloud. We present experimental results from WiFi and 4G LTE networks that confirm substantial wins from edge computing for highly interactive mobile applications.

Unease over data privacy will retard consumer acceptance of IoT deployments. The primary source of discomfort is a lack of user control over raw data that is streamed directly from sensors to the cloud. This is a direct consequence of the over-centralization of today’s cloud-based IoT hub designs. We propose a solution that interposes a locally-controlled software component called a privacy mediator on every raw sensor stream. Each mediator is in the same administrative domain as the sensors whose data is being collected, and dynamically enforces the current privacy policies of the owners of the sensors or mobile users within the domain. This solution necessitates a logical point of presence for mediators within the administrative boundaries of each organization. Such points of presence are provided by cloudlets, which are small locally-administered data centers at the edge of the Internet that can support code mobility. The use of cloudlet-based mediators aligns well with natural personal and organizational boundaries of trust and responsibility.

High-data-rate sensors, such as video cameras, are becoming ubiquitous in the Internet of Things. This article describes GigaSight, an Internet-scale repository of crowd-sourced video content, with strong enforcement of privacy preferences and access controls. The GigaSight architecture is a federated system of VM-based cloudlets that perform video analytics at the edge of the Internet, thus reducing the demand for ingress bandwidth into the cloud. Denaturing, which is an owner-specific reduction in fidelity of video content to preserve privacy, is one form of analytics on cloudlets. Content-based indexing for search is another form of cloudlet-based analytics. This article is part of a special issue on smart spaces.

Recent cyberattacks have highlighted the risk of physical equipment operating outside designed tolerances to produce catastrophic failures. A related threat is cyberattacks that change the design and manufacturing of a machine’s part, such as an automobile brake component, so it no longer functions properly. These risks stem from the lack of cyber-physical models to identify ongoing attacks as well as the lack of rigorous application of known cybersecurity best practices. To protect manufacturing processes in the future, research will be needed on a number of critical cyber-physical manufacturing security topics.

A cognitive assistance application combines a wearable device such as Google Glass with cloudlet processing to provide step-by-step guidance on a complex task. In this paper, we focus on user assistance for narrow and well-defined tasks that require specialized knowledge and/or skills. We describe proof-of-concept implementations for four different tasks: assembling 2D Lego models, freehand sketching, playing ping-pong, and recommending context-relevant YouTube tutorials. We then reflect on the difficulties we faced in building these applications, and suggest future research that could simplify the creation of similar applications.

When offloading computation from a mobile device, we show that it can pay to perform additional on-device work in order to reduce the offloading workload. We call this offload shaping, and demonstrate its application at many different levels of abstraction using a variety of techniques. We show that offload shaping can produce significant reduction in resource demand, with little loss of application-level fidelity

We present experimental results from Wi-Fi and 4G LTE networks to validate the intuition that low end-to-end latency of cloud services improves application response time and reduces energy consumption on mobile devices. We focus specifically on computational offloading as a cloud service. Using a wide range of applications, and exploring both pre-partitioned and dynamically partitioned approaches, we demonstrate the importance of low latency for cloud offload services. We show the best performance is achieved by offloading to cloudlets, which are small-scale edge-located data centers. Our results show that cloudlets can improve response times 51% and reduce energy consumption in a mobile device by up to 42% compared to cloud offload.

Cloudlet offload is a valuable technique for ensuring low end-to-end latency of resource-intensive cloud processing for many emerging mobile applications. This paper examines the impact of user mobility on cloudlet offload, and shows that even modest user mobility can result in significant network degradation. We propose VM handoff as a technique for seamlessly transferring VM-encapsulated execution to a more optimal offload site as users move. Our approach can perform handoff in roughly a minute even over limited WANs by adaptively reducing data transferred. We present experimental results to validate our implementation and to demonstrate effectiveness of adaptation to changing network conditions and processing capacity

The complicated process by which a yeast cell divides, known as the cell cycle, has been modeled by a system of 26 nonlinear ordinary differential equations (ODEs) with 149 parameters. This model captures the chemical kinetics of the regulatory networks controlling the cell division process in budding yeast cells. Empirical data is discrete and matched against discrete inferences (e.g., whether a particular mutant cell lives or dies) computed from the ODE solution trajectories. The problem of estimating the ODE parameters to best fit the model to the data is a 149-dimensional global optimization problem attacked by the deterministic algorithm VTDIRECT95 and by the nondeterministic algorithms differential evolution, QNSTOP, and simulated annealing, whose performances are compared.

The widespread adoption and contextually sensitive nature of smartphone devices has increased concerns over smartphone malware. Machine learning classifiers are a current method for detecting malicious applications on smartphone systems. This paper presents the evaluation of a number of existing classifiers, using a dataset containing thousands of real (i.e. not synthetic) applications. We also present our STREAM framework, which was developed to enable rapid large-scale validation of mobile malware machine learning classifiers.