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For safety, AI systems in health undergo thorough evaluations before deployment, validating their predictions against a ground truth that is assumed certain. However, this is actually not the case and the ground truth may be uncertain. Unfortunately, this is largely ignored in standard evaluation of AI models but can have severe consequences such as overestimating the future performance. To avoid this, we measure the effects of ground truth uncertainty, which we assume decomposes into two main components: annotation uncertainty which stems from the lack of reliable annotations, and inherent uncertainty due to limited observational information. This ground truth uncertainty is ignored when estimating the ground truth by deterministically aggregating annotations, e.g., by majority voting or averaging. In contrast, we propose a framework where aggregation is done using a statistical model. Specifically, we frame aggregation of annotations as posterior inference of so-called plausibilities, representing distributions over classes in a classification setting, subject to a hyper-parameter encoding annotator reliability. Based on this model, we propose a metric for measuring annotation uncertainty and provide uncertainty-adjusted metrics for performance evaluation. We present a case study applying our framework to skin condition classification from images where annotations are provided in the form of differential diagnoses. The deterministic adjudication process called inverse rank normalization (IRN) from previous work ignores ground truth uncertainty in evaluation. Instead, we present two alternative statistical models: a probabilistic version of IRN and a Plackett-Luce-based model. We find that a large portion of the dataset exhibits significant ground truth uncertainty and standard IRN-based evaluation severely over-estimates performance without providing uncertainty estimates.

International audience; Critical Assessment of Structure Prediction (CASP) is an organization aimed at advancing the state of the art in computing protein structure from sequence. In the spring of 2020, CASP launched a community project to compute the structures of the most structurally challenging proteins coded for in the SARS-CoV-2 genome. Forty-seven research groups submitted over 3000 three-dimensional models and 700 sets of accuracy estimates on 10 proteins. The resulting models were released to the public. CASP community members also worked together to provide estimates of local and global accuracy and identify structure-based domain boundaries for some proteins. Subsequently, two of these structures (ORF3a and ORF8) have been solved experimentally, allowing assessment of both model quality and the accuracy estimates. Models from the AlphaFold2 group were found to have good agreement with the experimental structures, with main chain GDT_TS accuracy scores ranging from 63 (a correct topology) to 87 (competitive with experiment).

Machine Learning (ML) has the potential to accelerate discovery of new materials and shed light on useful properties of existing materials. A key difficulty when applying ML in Materials Science is that experimental datasets of material properties tend to be small. In this work we show how material descriptors can be learned from the structures present in large scale datasets of material simulations; and how these descriptors can be used to improve the prediction of an experimental property, the energy of formation of a solid. The material descriptors are learned by training a Graph Neural Network to regress simulated formation energies from a material's atomistic structure. Using these learned features for experimental property predictions outperforms existing methods that are based solely on chemical composition. Moreover, we find that the advantage of our approach increases as the generalization requirements of the task are made more stringent, for example when limiting the amount of training data or when generalizing to unseen chemical spaces., 22 pages, preprint

Large language models (LM) generate remarkably fluent text and can be efficiently adapted across NLP tasks. Measuring and guaranteeing the quality of generated text in terms of safety is imperative for deploying LMs in the real world; to this end, prior work often relies on automatic evaluation of LM toxicity. We critically discuss this approach, evaluate several toxicity mitigation strategies with respect to both automatic and human evaluation, and analyze consequences of toxicity mitigation in terms of model bias and LM quality. We demonstrate that while basic intervention strategies can effectively optimize previously established automatic metrics on the RealToxicityPrompts dataset, this comes at the cost of reduced LM coverage for both texts about, and dialects of, marginalized groups. Additionally, we find that human raters often disagree with high automatic toxicity scores after strong toxicity reduction interventions -- highlighting further the nuances involved in careful evaluation of LM toxicity., Comment: 23 pages, 6 figures, published in Findings of EMNLP 2021

Cryo-electron microscopy (cryo-EM) has revolutionized experimental protein structure determination. Despite advances in high resolution reconstruction, a majority of cryo-EM experiments provide either a single state of the studied macromolecule, or a relatively small number of its conformations. This reduces the effectiveness of the technique for proteins with flexible regions, which are known to play a key role in protein function. Recent methods for capturing conformational heterogeneity in cryo-EM data model it in volume space, making recovery of continuous atomic structures challenging. Here we present a fully deep-learning-based approach using variational auto-encoders (VAEs) to recover a continuous distribution of atomic protein structures and poses directly from picked particle images and demonstrate its efficacy on realistic simulated data. We hope that methods built on this work will allow incorporation of stronger prior information about protein structure and enable better understanding of non-rigid protein structures.

We improve the scalability of Branch and Bound (BaB) algorithms for formally proving input-output properties of neural networks. First, we propose novel bounding algorithms based on Lagrangian Decomposition. Previous works have used off-the-shelf solvers to solve relaxations at each node of the BaB tree, or constructed weaker relaxations that can be solved efficiently, but lead to unnecessarily weak bounds. Our formulation restricts the optimization to a subspace of the dual domain that is guaranteed to contain the optimum, resulting in accelerated convergence. Furthermore, it allows for a massively parallel implementation, which is amenable to GPU acceleration via modern deep learning frameworks. Second, we present a novel activation-based branching strategy. By coupling an inexpensive heuristic with fast dual bounding, our branching scheme greatly reduces the size of the BaB tree compared to previous heuristic methods. Moreover, it performs competitively with a recent strategy based on learning algorithms, without its large offline training cost. Finally, we design a BaB framework, named Branch and Dual Network Bound (BaDNB), based on our novel bounding and branching algorithms. We show that BaDNB outperforms previous complete verification systems by a large margin, cutting average verification times by factors up to 50 on adversarial robustness properties., Comment: Submitted for review to JMLR. This is an extended version of our paper in the UAI-20 conference (arXiv:2002.10410)

The instability of Generative Adversarial Network (GAN) training has frequently been attributed to gradient descent. Consequently, recent methods have aimed to tailor the models and training procedures to stabilise the discrete updates. In contrast, we study the continuous-time dynamics induced by GAN training. Both theory and toy experiments suggest that these dynamics are in fact surprisingly stable. From this perspective, we hypothesise that instabilities in training GANs arise from the integration error in discretising the continuous dynamics. We experimentally verify that well-known ODE solvers (such as Runge-Kutta) can stabilise training - when combined with a regulariser that controls the integration error. Our approach represents a radical departure from previous methods which typically use adaptive optimisation and stabilisation techniques that constrain the functional space (e.g. Spectral Normalisation). Evaluation on CIFAR-10 and ImageNet shows that our method outperforms several strong baselines, demonstrating its efficacy.

The Apperception Engine is an unsupervised learning system. Given a sequence of sensory inputs, it constructs a symbolic causal theory that both explains the sensory sequence and also satisfies a set of unity conditions. The unity conditions insist that the constituents of the theory - objects, properties, and laws - must be integrated into a coherent whole. Once a theory has been constructed, it can be applied to predict future sensor readings, retrodict earlier readings, or impute missing readings. In this paper, we evaluate the Apperception Engine in a diverse variety of domains, including cellular automata, rhythms and simple nursery tunes, multi-modal binding problems, occlusion tasks, and sequence induction intelligence tests. In each domain, we test our engine's ability to predict future sensor values, retrodict earlier sensor values, and impute missing sensory data. The engine performs well in all these domains, significantly outperforming neural net baselines and state of the art inductive logic programming systems. These results are significant because neural nets typically struggle to solve the binding problem (where information from different modalities must somehow be combined together into different aspects of one unified object) and fail to solve occlusion tasks (in which objects are sometimes visible and sometimes obscured from view). We note in particular that in the sequence induction intelligence tests, our system achieved human-level performance. This is notable because our system is not a bespoke system designed specifically to solve intelligence tests, but a general-purpose system that was designed to make sense of any sensory sequence., arXiv admin note: substantial text overlap with arXiv:1910.02227

We study the problem of learning efficient algorithms that strongly generalize in the framework of neural program induction. By carefully designing the input / output interfaces of the neural model and through imitation, we are able to learn models that produce correct results for arbitrary input sizes, achieving strong generalization. Moreover, by using reinforcement learning, we optimize for program efficiency metrics, and discover new algorithms that surpass the teacher used in imitation. With this, our approach can learn to outperform custom-written solutions for a variety of problems, as we tested it on sorting, searching in ordered lists and the NP-complete 0/1 knapsack problem, which sets a notable milestone in the field of Neural Program Induction. As highlights, our learned model can perform sorting perfectly on any input data size we tested on, with $O(n log n)$ complexity, whilst outperforming hand-coded algorithms, including quick sort, in number of operations even for list sizes far beyond those seen during training.

A fundamental component of neural network verification is the computation of bounds on the values their outputs can take. Previous methods have either used off-the-shelf solvers, discarding the problem structure, or relaxed the problem even further, making the bounds unnecessarily loose. We propose a novel approach based on Lagrangian Decomposition. Our formulation admits an efficient supergradient ascent algorithm, as well as an improved proximal algorithm. Both the algorithms offer three advantages: (i) they yield bounds that are provably at least as tight as previous dual algorithms relying on Lagrangian relaxations; (ii) they are based on operations analogous to forward/backward pass of neural networks layers and are therefore easily parallelizable, amenable to GPU implementation and able to take advantage of the convolutional structure of problems; and (iii) they allow for anytime stopping while still providing valid bounds. Empirically, we show that we obtain bounds comparable with off-the-shelf solvers in a fraction of their running time, and obtain tighter bounds in the same time as previous dual algorithms. This results in an overall speed-up when employing the bounds for formal verification. Code for our algorithms is available at https://github.com/oval-group/decomposition-plnn-bounds., UAI 2020 conference paper

Does a Variational AutoEncoder (VAE) consistently encode typical samples generated from its decoder? This paper shows that the perhaps surprising answer to this question is `No'; a (nominally trained) VAE does not necessarily amortize inference for typical samples that it is capable of generating. We study the implications of this behaviour on the learned representations and also the consequences of fixing it by introducing a notion of self consistency. Our approach hinges on an alternative construction of the variational approximation distribution to the true posterior of an extended VAE model with a Markov chain alternating between the encoder and the decoder. The method can be used to train a VAE model from scratch or given an already trained VAE, it can be run as a post processing step in an entirely self supervised way without access to the original training data. Our experimental analysis reveals that encoders trained with our self-consistency approach lead to representations that are robust (insensitive) to perturbations in the input introduced by adversarial attacks. We provide experimental results on the ColorMnist and CelebA benchmark datasets that quantify the properties of the learned representations and compare the approach with a baseline that is specifically trained for the desired property., Comment: Neurips 2020

Mixed Integer Programming (MIP) solvers rely on an array of sophisticated heuristics developed with decades of research to solve large-scale MIP instances encountered in practice. Machine learning offers to automatically construct better heuristics from data by exploiting shared structure among instances in the data. This paper applies learning to the two key sub-tasks of a MIP solver, generating a high-quality joint variable assignment, and bounding the gap in objective value between that assignment and an optimal one. Our approach constructs two corresponding neural network-based components, Neural Diving and Neural Branching, to use in a base MIP solver such as SCIP. Neural Diving learns a deep neural network to generate multiple partial assignments for its integer variables, and the resulting smaller MIPs for un-assigned variables are solved with SCIP to construct high quality joint assignments. Neural Branching learns a deep neural network to make variable selection decisions in branch-and-bound to bound the objective value gap with a small tree. This is done by imitating a new variant of Full Strong Branching we propose that scales to large instances using GPUs. We evaluate our approach on six diverse real-world datasets, including two Google production datasets and MIPLIB, by training separate neural networks on each. Most instances in all the datasets combined have $10^3-10^6$ variables and constraints after presolve, which is significantly larger than previous learning approaches. Comparing solvers with respect to primal-dual gap averaged over a held-out set of instances, the learning-augmented SCIP is 2x to 10x better on all datasets except one on which it is $10^5$x better, at large time limits. To the best of our knowledge, ours is the first learning approach to demonstrate such large improvements over SCIP on both large-scale real-world application datasets and MIPLIB.

Reliable detection of out-of-distribution (OOD) inputs is increasingly understood to be a precondition for deployment of machine learning systems. This paper proposes and investigates the use of contrastive training to boost OOD detection performance. Unlike leading methods for OOD detection, our approach does not require access to examples labeled explicitly as OOD, which can be difficult to collect in practice. We show in extensive experiments that contrastive training significantly helps OOD detection performance on a number of common benchmarks. By introducing and employing the Confusion Log Probability (CLP) score, which quantifies the difficulty of the OOD detection task by capturing the similarity of inlier and outlier datasets, we show that our method especially improves performance in the `near OOD' classes -- a particularly challenging setting for previous methods.

Advancements in deep generative models have made it possible to synthesize images, videos and audio signals that are difficult to distinguish from natural signals, creating opportunities for potential abuse of these capabilities. This motivates the problem of tracking the provenance of signals, i.e., being able to determine the original source of a signal. Watermarking the signal at the time of signal creation is a potential solution, but current techniques are brittle and watermark detection mechanisms can easily be bypassed by applying post-processing transformations (cropping images, shifting pitch in the audio etc.). In this paper, we introduce ReSWAT (Resilient Signal Watermarking via Adversarial Training), a framework for learning transformation-resilient watermark detectors that are able to detect a watermark even after a signal has been through several post-processing transformations. Our detection method can be applied to domains with continuous data representations such as images, videos or sound signals. Experiments on watermarking image and audio signals show that our method can reliably detect the provenance of a signal, even if it has been through several post-processing transformations, and improve upon related work in this setting. Furthermore, we show that for specific kinds of transformations (perturbations bounded in the L2 norm), we can even get formal guarantees on the ability of our model to detect the watermark. We provide qualitative examples of watermarked image and audio samples in https://drive.google.com/open?id=1-yZ0WIGNu2Iez7UpXBjtjVgZu3jJjFga.

Convex relaxations have emerged as a promising approach for verifying desirable properties of neural networks like robustness to adversarial perturbations. Widely used Linear Programming (LP) relaxations only work well when networks are trained to facilitate verification. This precludes applications that involve verification-agnostic networks, i.e., networks not specially trained for verification. On the other hand, semidefinite programming (SDP) relaxations have successfully be applied to verification-agnostic networks, but do not currently scale beyond small networks due to poor time and space asymptotics. In this work, we propose a first-order dual SDP algorithm that (1) requires memory only linear in the total number of network activations, (2) only requires a fixed number of forward/backward passes through the network per iteration. By exploiting iterative eigenvector methods, we express all solver operations in terms of forward and backward passes through the network, enabling efficient use of hardware like GPUs/TPUs. For two verification-agnostic networks on MNIST and CIFAR-10, we significantly improve L-inf verified robust accuracy from 1% to 88% and 6% to 40% respectively. We also demonstrate tight verification of a quadratic stability specification for the decoder of a variational autoencoder.

This paper considers the problem of efficient exploration of unseen environments, a key challenge in AI. We propose a `learning to explore' framework where we learn a policy from a distribution of environments. At test time, presented with an unseen environment from the same distribution, the policy aims to generalize the exploration strategy to visit the maximum number of unique states in a limited number of steps. We particularly focus on environments with graph-structured state-spaces that are encountered in many important real-world applications like software testing and map building. We formulate this task as a reinforcement learning problem where the `exploration' agent is rewarded for transitioning to previously unseen environment states and employ a graph-structured memory to encode the agent's past trajectory. Experimental results demonstrate that our approach is extremely effective for exploration of spatial maps; and when applied on the challenging problems of coverage-guided software-testing of domain-specific programs and real-world mobile applications, it outperforms methods that have been hand-engineered by human experts., To appear in NeurIPS 2019

Adversarial testing methods based on Projected Gradient Descent (PGD) are widely used for searching norm-bounded perturbations that cause the inputs of neural networks to be misclassified. This paper takes a deeper look at these methods and explains the effect of different hyperparameters (i.e., optimizer, step size and surrogate loss). We introduce the concept of MultiTargeted testing, which makes clever use of alternative surrogate losses, and explain when and how MultiTargeted is guaranteed to find optimal perturbations. Finally, we demonstrate that MultiTargeted outperforms more sophisticated methods and often requires less iterative steps than other variants of PGD found in the literature. Notably, MultiTargeted ranks first on MadryLab's white-box MNIST and CIFAR-10 leaderboards, reducing the accuracy of their MNIST model to 88.36% (with $\ell_\infty$ perturbations of $\epsilon = 0.3$) and the accuracy of their CIFAR-10 model to 44.03% (at $\epsilon = 8/255$). MultiTargeted also ranks first on the TRADES leaderboard reducing the accuracy of their CIFAR-10 model to 53.07% (with $\ell_\infty$ perturbations of $\epsilon = 0.031$).

This paper attempts to answer a central question in unsupervised learning: what does it mean to "make sense" of a sensory sequence? In our formalization, making sense involves constructing a symbolic causal theory that both explains the sensory sequence and also satisfies a set of unity conditions. The unity conditions insist that the constituents of the causal theory -- objects, properties, and laws -- must be integrated into a coherent whole. On our account, making sense of sensory input is a type of program synthesis, but it is unsupervised program synthesis. Our second contribution is a computer implementation, the Apperception Engine, that was designed to satisfy the above requirements. Our system is able to produce interpretable human-readable causal theories from very small amounts of data, because of the strong inductive bias provided by the unity conditions. A causal theory produced by our system is able to predict future sensor readings, as well as retrodict earlier readings, and impute (fill in the blanks of) missing sensory readings, in any combination. We tested the engine in a diverse variety of domains, including cellular automata, rhythms and simple nursery tunes, multi-modal binding problems, occlusion tasks, and sequence induction intelligence tests. In each domain, we test our engine's ability to predict future sensor values, retrodict earlier sensor values, and impute missing sensory data. The engine performs well in all these domains, significantly out-performing neural net baselines. We note in particular that in the sequence induction intelligence tests, our system achieved human-level performance. This is notable because our system is not a bespoke system designed specifically to solve intelligence tests, but a general-purpose system that was designed to make sense of any sensory sequence.

The ability to reason about temporal and causal events from videos lies at the core of human intelligence. Most video reasoning benchmarks, however, focus on pattern recognition from complex visual and language input, instead of on causal structure. We study the complementary problem, exploring the temporal and causal structures behind videos of objects with simple visual appearance. To this end, we introduce the CoLlision Events for Video REpresentation and Reasoning (CLEVRER), a diagnostic video dataset for systematic evaluation of computational models on a wide range of reasoning tasks. Motivated by the theory of human casual judgment, CLEVRER includes four types of questions: descriptive (e.g., "what color"), explanatory ("what is responsible for"), predictive ("what will happen next"), and counterfactual ("what if"). We evaluate various state-of-the-art models for visual reasoning on our benchmark. While these models thrive on the perception-based task (descriptive), they perform poorly on the causal tasks (explanatory, predictive and counterfactual), suggesting that a principled approach for causal reasoning should incorporate the capability of both perceiving complex visual and language inputs, and understanding the underlying dynamics and causal relations. We also study an oracle model that explicitly combines these components via symbolic representations., The first two authors contributed equally to this work. Accepted as Oral Spotlight as ICLR 2020. Project page: http://clevrer.csail.mit.edu/

Variational autoencoders (VAEs) learn representations of data by jointly training a probabilistic encoder and decoder network. Typically these models encode all features of the data into a single variable. Here we are interested in learning disentangled representations that encode distinct aspects of the data into separate variables. We propose to learn such representations using model architectures that generalise from standard VAEs, employing a general graphical model structure in the encoder and decoder. This allows us to train partially-specified models that make relatively strong assumptions about a subset of interpretable variables and rely on the flexibility of neural networks to learn representations for the remaining variables. We further define a general objective for semi-supervised learning in this model class, which can be approximated using an importance sampling procedure. We evaluate our framework's ability to learn disentangled representations, both by qualitative exploration of its generative capacity, and quantitative evaluation of its discriminative ability on a variety of models and datasets., Accepted for publication at NIPS 2017

Medical imaging only indirectly measures the molecular identity of the tissue within each voxel, which often produces only ambiguous image evidence for target measures of interest, like semantic segmentation. This diversity and the variations of plausible interpretations are often specific to given image regions and may thus manifest on various scales, spanning all the way from the pixel to the image level. In order to learn a flexible distribution that can account for multiple scales of variations, we propose the Hierarchical Probabilistic U-Net, a segmentation network with a conditional variational auto-encoder (cVAE) that uses a hierarchical latent space decomposition. We show that this model formulation enables sampling and reconstruction of segmenations with high fidelity, i.e. with finely resolved detail, while providing the flexibility to learn complex structured distributions across scales. We demonstrate these abilities on the task of segmenting ambiguous medical scans as well as on instance segmentation of neurobiological and natural images. Our model automatically separates independent factors across scales, an inductive bias that we deem beneficial in structured output prediction tasks beyond segmentation., 25 pages, 15 figures

Mathematical reasoning---a core ability within human intelligence---presents some unique challenges as a domain: we do not come to understand and solve mathematical problems primarily on the back of experience and evidence, but on the basis of inferring, learning, and exploiting laws, axioms, and symbol manipulation rules. In this paper, we present a new challenge for the evaluation (and eventually the design) of neural architectures and similar system, developing a task suite of mathematics problems involving sequential questions and answers in a free-form textual input/output format. The structured nature of the mathematics domain, covering arithmetic, algebra, probability and calculus, enables the construction of training and test splits designed to clearly illuminate the capabilities and failure-modes of different architectures, as well as evaluate their ability to compose and relate knowledge and learned processes. Having described the data generation process and its potential future expansions, we conduct a comprehensive analysis of models from two broad classes of the most powerful sequence-to-sequence architectures and find notable differences in their ability to resolve mathematical problems and generalize their knowledge.

We introduce a unified probabilistic framework for solving sequential decision making problems ranging from Bayesian optimisation to contextual bandits and reinforcement learning. This is accomplished by a probabilistic model-based approach that explains observed data while capturing predictive uncertainty during the decision making process. Crucially, this probabilistic model is chosen to be a Meta-Learning system that allows learning from a distribution of related problems, allowing data efficient adaptation to a target task. As a suitable instantiation of this framework, we explore the use of Neural processes due to statistical and computational desiderata. We apply our framework to a broad range of problem domains, such as control problems, recommender systems and adversarial attacks on RL agents, demonstrating an efficient and general black-box learning approach.

Prior work on neural network verification has focused on specifications that are linear functions of the output of the network, e.g., invariance of the classifier output under adversarial perturbations of the input. In this paper, we extend verification algorithms to be able to certify richer properties of neural networks. To do this we introduce the class of convex-relaxable specifications, which constitute nonlinear specifications that can be verified using a convex relaxation. We show that a number of important properties of interest can be modeled within this class, including conservation of energy in a learned dynamics model of a physical system; semantic consistency of a classifier's output labels under adversarial perturbations and bounding errors in a system that predicts the summation of handwritten digits. Our experimental evaluation shows that our method is able to effectively verify these specifications. Moreover, our evaluation exposes the failure modes in models which cannot be verified to satisfy these specifications. Thus, emphasizing the importance of training models not just to fit training data but also to be consistent with specifications., ICLR conference paper

We propose the Neuro-Symbolic Concept Learner (NS-CL), a model that learns visual concepts, words, and semantic parsing of sentences without explicit supervision on any of them; instead, our model learns by simply looking at images and reading paired questions and answers. Our model builds an object-based scene representation and translates sentences into executable, symbolic programs. To bridge the learning of two modules, we use a neuro-symbolic reasoning module that executes these programs on the latent scene representation. Analogical to human concept learning, the perception module learns visual concepts based on the language description of the object being referred to. Meanwhile, the learned visual concepts facilitate learning new words and parsing new sentences. We use curriculum learning to guide the searching over the large compositional space of images and language. Extensive experiments demonstrate the accuracy and efficiency of our model on learning visual concepts, word representations, and semantic parsing of sentences. Further, our method allows easy generalization to new object attributes, compositions, language concepts, scenes and questions, and even new program domains. It also empowers applications including visual question answering and bidirectional image-text retrieval., Comment: ICLR 2019 (Oral). Project page: http://nscl.csail.mit.edu/

This paper addresses the challenging problem of retrieval and matching of graph structured objects, and makes two key contributions. First, we demonstrate how Graph Neural Networks (GNN), which have emerged as an effective model for various supervised prediction problems defined on structured data, can be trained to produce embedding of graphs in vector spaces that enables efficient similarity reasoning. Second, we propose a novel Graph Matching Network model that, given a pair of graphs as input, computes a similarity score between them by jointly reasoning on the pair through a new cross-graph attention-based matching mechanism. We demonstrate the effectiveness of our models on different domains including the challenging problem of control-flow-graph based function similarity search that plays an important role in the detection of vulnerabilities in software systems. The experimental analysis demonstrates that our models are not only able to exploit structure in the context of similarity learning but they can also outperform domain-specific baseline systems that have been carefully hand-engineered for these problems., Comment: Accepted as a conference paper at ICML 2019

We present a deep reinforcement learning approach to minimizing the execution cost of neural network computation graphs in an optimizing compiler. Unlike earlier learning-based works that require training the optimizer on the same graph to be optimized, we propose a learning approach that trains an optimizer offline and then generalizes to previously unseen graphs without further training. This allows our approach to produce high-quality execution decisions on real-world TensorFlow graphs in seconds instead of hours. We consider two optimization tasks for computation graphs: minimizing running time and peak memory usage. In comparison to an extensive set of baselines, our approach achieves significant improvements over classical and other learning-based methods on these two tasks., Comment: Accepted to ICLR 2020 https://openreview.net/forum?id=rkxDoJBYPB

Adversarial training is an effective methodology for training deep neural networks that are robust against adversarial, norm-bounded perturbations. However, the computational cost of adversarial training grows prohibitively as the size of the model and number of input dimensions increase. Further, training against less expensive and therefore weaker adversaries produces models that are robust against weak attacks but break down under attacks that are stronger. This is often attributed to the phenomenon of gradient obfuscation; such models have a highly non-linear loss surface in the vicinity of training examples, making it hard for gradient-based attacks to succeed even though adversarial examples still exist. In this work, we introduce a novel regularizer that encourages the loss to behave linearly in the vicinity of the training data, thereby penalizing gradient obfuscation while encouraging robustness. We show via extensive experiments on CIFAR-10 and ImageNet, that models trained with our regularizer avoid gradient obfuscation and can be trained significantly faster than adversarial training. Using this regularizer, we exceed current state of the art and achieve 47% adversarial accuracy for ImageNet with l-infinity adversarial perturbations of radius 4/255 under an untargeted, strong, white-box attack. Additionally, we match state of the art results for CIFAR-10 at 8/255.

Physical construction---the ability to compose objects, subject to physical dynamics, to serve some function---is fundamental to human intelligence. We introduce a suite of challenging physical construction tasks inspired by how children play with blocks, such as matching a target configuration, stacking blocks to connect objects together, and creating shelter-like structures over target objects. We examine how a range of deep reinforcement learning agents fare on these challenges, and introduce several new approaches which provide superior performance. Our results show that agents which use structured representations (e.g., objects and scene graphs) and structured policies (e.g., object-centric actions) outperform those which use less structured representations, and generalize better beyond their training when asked to reason about larger scenes. Model-based agents which use Monte-Carlo Tree Search also outperform strictly model-free agents in our most challenging construction problems. We conclude that approaches which combine structured representations and reasoning with powerful learning are a key path toward agents that possess rich intuitive physics, scene understanding, and planning., Comment: ICML 2019

Recent work has uncovered the interesting (and somewhat surprising) finding that training models to be invariant to adversarial perturbations requires substantially larger datasets than those required for standard classification. This result is a key hurdle in the deployment of robust machine learning models in many real world applications where labeled data is expensive. Our main insight is that unlabeled data can be a competitive alternative to labeled data for training adversarially robust models. Theoretically, we show that in a simple statistical setting, the sample complexity for learning an adversarially robust model from unlabeled data matches the fully supervised case up to constant factors. On standard datasets like CIFAR-10, a simple Unsupervised Adversarial Training (UAT) approach using unlabeled data improves robust accuracy by 21.7% over using 4K supervised examples alone, and captures over 95% of the improvement from the same number of labeled examples. Finally, we report an improvement of 4% over the previous state-of-the-art on CIFAR-10 against the strongest known attack by using additional unlabeled data from the uncurated 80 Million Tiny Images dataset. This demonstrates that our finding extends as well to the more realistic case where unlabeled data is also uncurated, therefore opening a new avenue for improving adversarial training., Comment: Appears in the Thirty-Third Annual Conference on Neural Information Processing Systems (NeurIPS 2019)

The success of Deep Learning and its potential use in many safety-critical applications has motivated research on formal verification of Neural Network (NN) models. In this context, verification involves proving or disproving that an NN model satisfies certain input-output properties. Despite the reputation of learned NN models as black boxes, and the theoretical hardness of proving useful properties about them, researchers have been successful in verifying some classes of models by exploiting their piecewise linear structure and taking insights from formal methods such as Satisifiability Modulo Theory. However, these methods are still far from scaling to realistic neural networks. To facilitate progress on this crucial area, we exploit the Mixed Integer Linear Programming (MIP) formulation of verification to propose a family of algorithms based on Branch-and-Bound (BaB). We show that our family contains previous verification methods as special cases. With the help of the BaB framework, we make three key contributions. Firstly, we identify new methods that combine the strengths of multiple existing approaches, accomplishing significant performance improvements over previous state of the art. Secondly, we introduce an effective branching strategy on ReLU non-linearities. This branching strategy allows us to efficiently and successfully deal with high input dimensional problems with convolutional network architecture, on which previous methods fail frequently. Finally, we propose comprehensive test data sets and benchmarks which includes a collection of previously released testcases. We use the data sets to conduct a thorough experimental comparison of existing and new algorithms and to provide an inclusive analysis of the factors impacting the hardness of verification problems.

Artificial intelligence (AI) has undergone a renaissance recently, making major progress in key domains such as vision, language, control, and decision-making. This has been due, in part, to cheap data and cheap compute resources, which have fit the natural strengths of deep learning. However, many defining characteristics of human intelligence, which developed under much different pressures, remain out of reach for current approaches. In particular, generalizing beyond one's experiences--a hallmark of human intelligence from infancy--remains a formidable challenge for modern AI. The following is part position paper, part review, and part unification. We argue that combinatorial generalization must be a top priority for AI to achieve human-like abilities, and that structured representations and computations are key to realizing this objective. Just as biology uses nature and nurture cooperatively, we reject the false choice between "hand-engineering" and "end-to-end" learning, and instead advocate for an approach which benefits from their complementary strengths. We explore how using relational inductive biases within deep learning architectures can facilitate learning about entities, relations, and rules for composing them. We present a new building block for the AI toolkit with a strong relational inductive bias--the graph network--which generalizes and extends various approaches for neural networks that operate on graphs, and provides a straightforward interface for manipulating structured knowledge and producing structured behaviors. We discuss how graph networks can support relational reasoning and combinatorial generalization, laying the foundation for more sophisticated, interpretable, and flexible patterns of reasoning. As a companion to this paper, we have released an open-source software library for building graph networks, with demonstrations of how to use them in practice.

We present Value Propagation (VProp), a set of parameter-efficient differentiable planning modules built on Value Iteration which can successfully be trained using reinforcement learning to solve unseen tasks, has the capability to generalize to larger map sizes, and can learn to navigate in dynamic environments. We show that the modules enable learning to plan when the environment also includes stochastic elements, providing a cost-efficient learning system to build low-level size-invariant planners for a variety of interactive navigation problems. We evaluate on static and dynamic configurations of MazeBase grid-worlds, with randomly generated environments of several different sizes, and on a StarCraft navigation scenario, with more complex dynamics, and pixels as input., Updated to match ICLR 2019 OpenReview's version

We present a reinforcement learning framework, called Programmatically Interpretable Reinforcement Learning (PIRL), that is designed to generate interpretable and verifiable agent policies. Unlike the popular Deep Reinforcement Learning (DRL) paradigm, which represents policies by neural networks, PIRL represents policies using a high-level, domain-specific programming language. Such programmatic policies have the benefits of being more easily interpreted than neural networks, and being amenable to verification by symbolic methods. We propose a new method, called Neurally Directed Program Search (NDPS), for solving the challenging nonsmooth optimization problem of finding a programmatic policy with maximal reward. NDPS works by first learning a neural policy network using DRL, and then performing a local search over programmatic policies that seeks to minimize a distance from this neural "oracle". We evaluate NDPS on the task of learning to drive a simulated car in the TORCS car-racing environment. We demonstrate that NDPS is able to discover human-readable policies that pass some significant performance bars. We also show that PIRL policies can have smoother trajectories, and can be more easily transferred to environments not encountered during training, than corresponding policies discovered by DRL., Published at The 35th International Conference on Machine Learning (ICML 2018)

This paper investigates recently proposed approaches for defending against adversarial examples and evaluating adversarial robustness. We motivate 'adversarial risk' as an objective for achieving models robust to worst-case inputs. We then frame commonly used attacks and evaluation metrics as defining a tractable surrogate objective to the true adversarial risk. This suggests that models may optimize this surrogate rather than the true adversarial risk. We formalize this notion as 'obscurity to an adversary,' and develop tools and heuristics for identifying obscured models and designing transparent models. We demonstrate that this is a significant problem in practice by repurposing gradient-free optimization techniques into adversarial attacks, which we use to decrease the accuracy of several recently proposed defenses to near zero. Our hope is that our formulations and results will help researchers to develop more powerful defenses.

Recent work has shown that deep reinforcement-learning agents can learn to follow language-like instructions from infrequent environment rewards. However, this places on environment designers the onus of designing language-conditional reward functions which may not be easily or tractably implemented as the complexity of the environment and the language scales. To overcome this limitation, we present a framework within which instruction-conditional RL agents are trained using rewards obtained not from the environment, but from reward models which are jointly trained from expert examples. As reward models improve, they learn to accurately reward agents for completing tasks for environment configurations---and for instructions---not present amongst the expert data. This framework effectively separates the representation of what instructions require from how they can be executed. In a simple grid world, it enables an agent to learn a range of commands requiring interaction with blocks and understanding of spatial relations and underspecified abstract arrangements. We further show the method allows our agent to adapt to changes in the environment without requiring new expert examples., Comment: 19 pages, 9 figures

This paper addresses the problem of formally verifying desirable properties of neural networks, i.e., obtaining provable guarantees that neural networks satisfy specifications relating their inputs and outputs (robustness to bounded norm adversarial perturbations, for example). Most previous work on this topic was limited in its applicability by the size of the network, network architecture and the complexity of properties to be verified. In contrast, our framework applies to a general class of activation functions and specifications on neural network inputs and outputs. We formulate verification as an optimization problem (seeking to find the largest violation of the specification) and solve a Lagrangian relaxation of the optimization problem to obtain an upper bound on the worst case violation of the specification being verified. Our approach is anytime i.e. it can be stopped at any time and a valid bound on the maximum violation can be obtained. We develop specialized verification algorithms with provable tightness guarantees under special assumptions and demonstrate the practical significance of our general verification approach on a variety of verification tasks.

Dense conditional random fields (CRFs) have become a popular framework for modelling several problems in computer vision such as stereo correspondence and multi-class semantic segmentation. By modelling long-range interactions, dense CRFs provide a labelling that captures finer detail than their sparse counterparts. Currently, the state-of-the-art algorithm performs mean-field inference using a filter-based method but fails to provide a strong theoretical guarantee on the quality of the solution. A question naturally arises as to whether it is possible to obtain a maximum a posteriori (MAP) estimate of a dense CRF using a principled method. Within this paper, we show that this is indeed possible. We will show that, by using a filter-based method, continuous relaxations of the MAP problem can be optimised efficiently using state-of-the-art algorithms. Specifically, we will solve a quadratic programming (QP) relaxation using the Frank-Wolfe algorithm and a linear programming (LP) relaxation by developing a proximal minimisation framework. By exploiting labelling consistency in the higher-order potentials and utilising the filter-based method, we are able to formulate the above algorithms such that each iteration has a complexity linear in the number of classes and random variables. The presented algorithms can be applied to any labelling problem using a dense CRF with sparse higher-order potentials. In this paper, we use semantic segmentation as an example application as it demonstrates the ability of the algorithm to scale to dense CRFs with large dimensions. We perform experiments on the Pascal dataset to indicate that the presented algorithms are able to attain lower energies than the mean-field inference method.

Recent work has shown that it is possible to train deep neural networks that are provably robust to norm-bounded adversarial perturbations. Most of these methods are based on minimizing an upper bound on the worst-case loss over all possible adversarial perturbations. While these techniques show promise, they often result in difficult optimization procedures that remain hard to scale to larger networks. Through a comprehensive analysis, we show how a simple bounding technique, interval bound propagation (IBP), can be exploited to train large provably robust neural networks that beat the state-of-the-art in verified accuracy. While the upper bound computed by IBP can be quite weak for general networks, we demonstrate that an appropriate loss and clever hyper-parameter schedule allow the network to adapt such that the IBP bound is tight. This results in a fast and stable learning algorithm that outperforms more sophisticated methods and achieves state-of-the-art results on MNIST, CIFAR-10 and SVHN. It also allows us to train the largest model to be verified beyond vacuous bounds on a downscaled version of ImageNet., Comment: [v2] Best paper at NeurIPS SECML 2018 Workshop [v4] Accepted at ICCV 2019 under the title "Scalable Verified Training for Provably Robust Image Classification"

We introduce a new dataset of logical entailments for the purpose of measuring models' ability to capture and exploit the structure of logical expressions against an entailment prediction task. We use this task to compare a series of architectures which are ubiquitous in the sequence-processing literature, in addition to a new model class---PossibleWorldNets---which computes entailment as a "convolution over possible worlds". Results show that convolutional networks present the wrong inductive bias for this class of problems relative to LSTM RNNs, tree-structured neural networks outperform LSTM RNNs due to their enhanced ability to exploit the syntax of logic, and PossibleWorldNets outperform all benchmarks., Comment: Published at ICLR 2018 (main conference)

Currently the only techniques for sharing governance of a deep learning model are homomorphic encryption and secure multiparty computation. Unfortunately, neither of these techniques is applicable to the training of large neural networks due to their large computational and communication overheads. As a scalable technique for shared model governance, we propose splitting deep learning model between multiple parties. This paper empirically investigates the security guarantee of this technique, which is introduced as the problem of model completion: Given the entire training data set or an environment simulator, and a subset of the parameters of a trained deep learning model, how much training is required to recover the model's original performance? We define a metric for evaluating the hardness of the model completion problem and study it empirically in both supervised learning on ImageNet and reinforcement learning on Atari and DeepMind~Lab. Our experiments show that (1) the model completion problem is harder in reinforcement learning than in supervised learning because of the unavailability of the trained agent's trajectories, and (2) its hardness depends not primarily on the number of parameters of the missing part, but more so on their type and location. Our results suggest that model splitting might be a feasible technique for shared model governance in some settings where training is very expensive., Comment: 9 pages

While deep learning has led to remarkable results on a number of challenging problems, researchers have discovered a vulnerability of neural networks in adversarial settings, where small but carefully chosen perturbations to the input can make the models produce extremely inaccurate outputs. This makes these models particularly unsuitable for safety-critical application domains (e.g. self-driving cars) where robustness is extremely important. Recent work has shown that augmenting training with adversarially generated data provides some degree of robustness against test-time attacks. In this paper we investigate how this approach scales as we increase the computational budget given to the defender. We show that increasing the number of parameters in adversarially-trained models increases their robustness, and in particular that ensembling smaller models while adversarially training the entire ensemble as a single model is a more efficient way of spending said budget than simply using a larger single model. Crucially, we show that it is the adversarial training of the ensemble, rather than the ensembling of adversarially trained models, which provides robustness., Comment: 12 pages

Program synthesis is the task of automatically generating a program consistent with a specification. Recent years have seen proposal of a number of neural approaches for program synthesis, many of which adopt a sequence generation paradigm similar to neural machine translation, in which sequence-to-sequence models are trained to maximize the likelihood of known reference programs. While achieving impressive results, this strategy has two key limitations. First, it ignores Program Aliasing: the fact that many different programs may satisfy a given specification (especially with incomplete specifications such as a few input-output examples). By maximizing the likelihood of only a single reference program, it penalizes many semantically correct programs, which can adversely affect the synthesizer performance. Second, this strategy overlooks the fact that programs have a strict syntax that can be efficiently checked. To address the first limitation, we perform reinforcement learning on top of a supervised model with an objective that explicitly maximizes the likelihood of generating semantically correct programs. For addressing the second limitation, we introduce a training procedure that directly maximizes the probability of generating syntactically correct programs that fulfill the specification. We show that our contributions lead to improved accuracy of the models, especially in cases where the training data is limited., Comment: ICLR 2018

This paper addresses the problem of evaluating learning systems in safety critical domains such as autonomous driving, where failures can have catastrophic consequences. We focus on two problems: searching for scenarios when learned agents fail and assessing their probability of failure. The standard method for agent evaluation in reinforcement learning, Vanilla Monte Carlo, can miss failures entirely, leading to the deployment of unsafe agents. We demonstrate this is an issue for current agents, where even matching the compute used for training is sometimes insufficient for evaluation. To address this shortcoming, we draw upon the rare event probability estimation literature and propose an adversarial evaluation approach. Our approach focuses evaluation on adversarially chosen situations, while still providing unbiased estimates of failure probabilities. The key difficulty is in identifying these adversarial situations -- since failures are rare there is little signal to drive optimization. To solve this we propose a continuation approach that learns failure modes in related but less robust agents. Our approach also allows reuse of data already collected for training the agent. We demonstrate the efficacy of adversarial evaluation on two standard domains: humanoid control and simulated driving. Experimental results show that our methods can find catastrophic failures and estimate failures rates of agents multiple orders of magnitude faster than standard evaluation schemes, in minutes to hours rather than days.

Probabilistic models are a critical part of the modern deep learning toolbox - ranging from generative models (VAEs, GANs), sequence to sequence models used in machine translation and speech processing to models over functional spaces (conditional neural processes, neural processes). Given the size and complexity of these models, safely deploying them in applications requires the development of tools to analyze their behavior rigorously and provide some guarantees that these models are consistent with a list of desirable properties or specifications. For example, a machine translation model should produce semantically equivalent outputs for innocuous changes in the input to the model. A functional regression model that is learning a distribution over monotonic functions should predict a larger value at a larger input. Verification of these properties requires a new framework that goes beyond notions of verification studied in deterministic feedforward networks, since requiring worst-case guarantees in probabilistic models is likely to produce conservative or vacuous results. We propose a novel formulation of verification for deep probabilistic models that take in conditioning inputs and sample latent variables in the course of producing an output: We require that the output of the model satisfies a linear constraint with high probability over the sampling of latent variables and for every choice of conditioning input to the model. We show that rigorous lower bounds on the probability that the constraint is satisfied can be obtained efficiently. Experiments with neural processes show that several properties of interest while modeling functional spaces can be modeled within this framework (monotonicity, convexity) and verified efficiently using our algorithms, Comment: Accepted to NeurIPS 2018 Workshop on Security in Machine Learning

Most recently proposed methods for Neural Program Induction work under the assumption of having a large set of input/output (I/O) examples for learning any underlying input-output mapping. This paper aims to address the problem of data and computation efficiency of program induction by leveraging information from related tasks. Specifically, we propose two approaches for cross-task knowledge transfer to improve program induction in limited-data scenarios. In our first proposal, portfolio adaptation, a set of induction models is pretrained on a set of related tasks, and the best model is adapted towards the new task using transfer learning. In our second approach, meta program induction, a $k$-shot learning approach is used to make a model generalize to new tasks without additional training. To test the efficacy of our methods, we constructed a new benchmark of programs written in the Karel programming language. Using an extensive experimental evaluation on the Karel benchmark, we demonstrate that our proposals dramatically outperform the baseline induction method that does not use knowledge transfer. We also analyze the relative performance of the two approaches and study conditions in which they perform best. In particular, meta induction outperforms all existing approaches under extreme data sparsity (when a very small number of examples are available), i.e., fewer than ten. As the number of available I/O examples increase (i.e. a thousand or more), portfolio adapted program induction becomes the best approach. For intermediate data sizes, we demonstrate that the combined method of adapted meta program induction has the strongest performance., 8 Pages + 1 page appendix

Combining abstract, symbolic reasoning with continuous neural reasoning is a grand challenge of representation learning. As a step in this direction, we propose a new architecture, called neural equivalence networks, for the problem of learning continuous semantic representations of algebraic and logical expressions. These networks are trained to represent semantic equivalence, even of expressions that are syntactically very different. The challenge is that semantic representations must be computed in a syntax-directed manner, because semantics is compositional, but at the same time, small changes in syntax can lead to very large changes in semantics, which can be difficult for continuous neural architectures. We perform an exhaustive evaluation on the task of checking equivalence on a highly diverse class of symbolic algebraic and boolean expression types, showing that our model significantly outperforms existing architectures.

As a step towards developing zero-shot task generalization capabilities in reinforcement learning (RL), we introduce a new RL problem where the agent should learn to execute sequences of instructions after learning useful skills that solve subtasks. In this problem, we consider two types of generalizations: to previously unseen instructions and to longer sequences of instructions. For generalization over unseen instructions, we propose a new objective which encourages learning correspondences between similar subtasks by making analogies. For generalization over sequential instructions, we present a hierarchical architecture where a meta controller learns to use the acquired skills for executing the instructions. To deal with delayed reward, we propose a new neural architecture in the meta controller that learns when to update the subtask, which makes learning more efficient. Experimental results on a stochastic 3D domain show that the proposed ideas are crucial for generalization to longer instructions as well as unseen instructions., ICML 2017

We present DAPIP, a Programming-By-Example system that learns to program with APIs to perform data transformation tasks. We design a domain-specific language (DSL) that allows for arbitrary concatenations of API outputs and constant strings. The DSL consists of three family of APIs: regular expression-based APIs, lookup APIs, and transformation APIs. We then present a novel neural synthesis algorithm to search for programs in the DSL that are consistent with a given set of examples. The search algorithm uses recently introduced neural architectures to encode input-output examples and to model the program search in the DSL. We show that synthesis algorithm outperforms baseline methods for synthesizing programs on both synthetic and real-world benchmarks., 8 pages + 4 pages of supplementary material. Submitted to IJCAI 2017

Many real-world problems, such as network packet routing and urban traffic control, are naturally modeled as multi-agent reinforcement learning (RL) problems. However, existing multi-agent RL methods typically scale poorly in the problem size. Therefore, a key challenge is to translate the success of deep learning on single-agent RL to the multi-agent setting. A major stumbling block is that independent Q-learning, the most popular multi-agent RL method, introduces nonstationarity that makes it incompatible with the experience replay memory on which deep Q-learning relies. This paper proposes two methods that address this problem: 1) using a multi-agent variant of importance sampling to naturally decay obsolete data and 2) conditioning each agent's value function on a fingerprint that disambiguates the age of the data sampled from the replay memory. Results on a challenging decentralised variant of StarCraft unit micromanagement confirm that these methods enable the successful combination of experience replay with multi-agent RL., Camera-ready version, International Conference of Machine Learning 2017; updated to fix print-breaking image