arXiv subjects

Pushmeet Kohli

Publications and source records attributed to Pushmeet Kohli.

At least 55 records · Page 3Linked to original sources

arXiv2021

Inferring a Continuous Distribution of Atom Coordinates from Cryo-EM Images using VAEs

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.

cs.CE↗

arXiv2021

Improved Branch and Bound for Neural Network Verification via Lagrangian Decomposition

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.

cs.LG↗

arXiv2021

Uncovering the Limits of Adversarial Training against Norm-Bounded Adversarial Examples

Adversarial training and its variants have become de facto standards for learning robust deep neural networks. In this paper, we explore the landscape around adversarial training in a bid to uncover its limits. We systematically study the effect of different training losses, model sizes, activation functions, the addition of unlabeled data (through pseudo-labeling) and other factors on adversarial robustness. We discover that it is possible to train robust models that go well beyond state-of-the-art results by combining larger models, Swish/SiLU activations and model weight averaging. We demonstrate large improvements on CIFAR-10 and CIFAR-100 against $\ell_\infty$ and $\ell_2$ norm-bounded perturbations of size $8/255$ and $128/255$, respectively. In the setting with additional unlabeled data, we obtain an accuracy under attack of 65.88% against $\ell_\infty$ perturbations of size $8/255$ on CIFAR-10 (+6.35% with respect to prior art). Without additional data, we obtain an accuracy under attack of 57.20% (+3.46%). To test the generality of our findings and without any additional modifications, we obtain an accuracy under attack of 80.53% (+7.62%) against $\ell_2$ perturbations of size $128/255$ on CIFAR-10, and of 36.88% (+8.46%) against $\ell_\infty$ perturbations of size $8/255$ on CIFAR-100. All models are available at https://github.com/deepmind/deepmind-research/tree/master/adversarial_robustness.

stat.ML↗

arXiv2021

Atomistic graph networks for experimental materials property prediction

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.

cond-mat.mtrl-sci↗

arXiv2020

Autoencoding Variational Autoencoder

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.

cs.LG↗

arXiv2020

Training Generative Adversarial Networks by Solving Ordinary Differential Equations

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.

stat.ML↗

arXiv2020

Towards transformation-resilient provenance detection of digital media

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.

cs.LG↗

arXiv2020

Enabling certification of verification-agnostic networks via memory-efficient semidefinite programming

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.

cs.LG↗

arXiv2020

Reducing Sentiment Bias in Language Models via Counterfactual Evaluation

Advances in language modeling architectures and the availability of large text corpora have driven progress in automatic text generation. While this results in models capable of generating coherent texts, it also prompts models to internalize social biases present in the training corpus. This paper aims to quantify and reduce a particular type of bias exhibited by language models: bias in the sentiment of generated text. Given a conditioning context (e.g., a writing prompt) and a language model, we analyze if (and how) the sentiment of the generated text is affected by changes in values of sensitive attributes (e.g., country names, occupations, genders) in the conditioning context using a form of counterfactual evaluation. We quantify sentiment bias by adopting individual and group fairness metrics from the fair machine learning literature, and demonstrate that large-scale models trained on two different corpora (news articles, and Wikipedia) exhibit considerable levels of bias. We then propose embedding and sentiment prediction-derived regularization on the language model's latent representations. The regularizations improve fairness metrics while retaining comparable levels of perplexity and semantic similarity.

cs.CL↗

arXiv2020

Making sense of sensory input

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.

cs.AI↗

arXiv2020

Contrastive Training for Improved Out-of-Distribution Detection

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.

cs.LG↗

arXiv2020

Evaluating the Apperception Engine

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.

cs.AI↗

arXiv2020

Strong Generalization and Efficiency in Neural Programs

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.

cs.LG↗

arXiv2020

Lagrangian Decomposition for Neural Network Verification

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.

cs.LG↗

arXiv2020

Achieving Robustness in the Wild via Adversarial Mixing with Disentangled Representations

Recent research has made the surprising finding that state-of-the-art deep learning models sometimes fail to generalize to small variations of the input. Adversarial training has been shown to be an effective approach to overcome this problem. However, its application has been limited to enforcing invariance to analytically defined transformations like $\ell_p$-norm bounded perturbations. Such perturbations do not necessarily cover plausible real-world variations that preserve the semantics of the input (such as a change in lighting conditions). In this paper, we propose a novel approach to express and formalize robustness to these kinds of real-world transformations of the input. The two key ideas underlying our formulation are (1) leveraging disentangled representations of the input to define different factors of variations, and (2) generating new input images by adversarially composing the representations of different images. We use a StyleGAN model to demonstrate the efficacy of this framework. Specifically, we leverage the disentangled latent representations computed by a StyleGAN model to generate perturbations of an image that are similar to real-world variations (like adding make-up, or changing the skin-tone of a person) and train models to be invariant to these perturbations. Extensive experiments show that our method improves generalization and reduces the effect of spurious correlations (reducing the error rate of a "smile" detector by 21% for example).

cs.LG↗

arXiv2020

CLEVRER: CoLlision Events for Video REpresentation and Reasoning

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.

cs.CV↗

arXiv2020

Reinforced Genetic Algorithm Learning for Optimizing Computation Graphs

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.

cs.LG↗

arXiv2019

Learning to Understand Goal Specifications by Modelling Reward

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.

cs.AI↗