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To train a computer to “recognize” elements of a scene supplied by its visual sensors, computer scientists typically use millions of images painstakingly labeled by humans. Eslami et al. developed an artificial vision system, dubbed the Generative Query Network (GQN), that has no need for such labeled data. Instead, the GQN first uses images taken from different viewpoints and creates an abstract description of the scene, learning its essentials. Next, on the basis of this representation, the network predicts what the scene would look like from a new, arbitrary viewpoint. Science , this issue p. 1204 A computer vision system predicts how a 3D scene looks from any viewpoint after just a few 2D views from other viewpoints. Scene representation—the process of converting visual sensory data into concise descriptions—is a requirement for intelligent behavior. Recent work has shown that neural networks excel at this task when provided with large, labeled datasets. However, removing the reliance on human labeling remains an important open problem. To this end, we introduce the Generative Query Network (GQN), a framework within which machines learn to represent scenes using only their own sensors. The GQN takes as input images of a scene taken from different viewpoints, constructs an internal representation, and uses this representation to predict the appearance of that scene from previously unobserved viewpoints. The GQN demonstrates representation learning without human labels or domain knowledge, paving the way toward machines that autonomously learn to understand the world around them.

Proteins are essential to life, and understanding their structure can facilitate a mechanistic understanding of their function. Through an enormous experimental effort 1 , 2 , 3 – 4 , the structures of around 100,000 unique proteins have been determined 5 , but this represents a small fraction of the billions of known protein sequences 6 , 7 . Structural coverage is bottlenecked by the months to years of painstaking effort required to determine a single protein structure. Accurate computational approaches are needed to address this gap and to enable large-scale structural bioinformatics. Predicting the three-dimensional structure that a protein will adopt based solely on its amino acid sequence—the structure prediction component of the ‘protein folding problem’ 8 —has been an important open research problem for more than 50 years 9 . Despite recent progress 10 , 11 , 12 , 13 – 14 , existing methods fall far short of atomic accuracy, especially when no homologous structure is available. Here we provide the first computational method that can regularly predict protein structures with atomic accuracy even in cases in which no similar structure is known. We validated an entirely redesigned version of our neural network-based model, AlphaFold, in the challenging 14th Critical Assessment of protein Structure Prediction (CASP14) 15 , demonstrating accuracy competitive with experimental structures in a majority of cases and greatly outperforming other methods. Underpinning the latest version of AlphaFold is a novel machine learning approach that incorporates physical and biological knowledge about protein structure, leveraging multi-sequence alignments, into the design of the deep learning algorithm. AlphaFold predicts protein structures with an accuracy competitive with experimental structures in the majority of cases using a novel deep learning architecture.

Many real-world applications require artificial agents to compete and coordinate with other agents in complex environments. As a stepping stone to this goal, the domain of StarCraft has emerged as an important challenge for artificial intelligence research, owing to its iconic and enduring status among the most difficult professional esports and its relevance to the real world in terms of its raw complexity and multi-agent challenges. Over the course of a decade and numerous competitions 1 – 3 , the strongest agents have simplified important aspects of the game, utilized superhuman capabilities, or employed hand-crafted sub-systems 4 . Despite these advantages, no previous agent has come close to matching the overall skill of top StarCraft players. We chose to address the challenge of StarCraft using general-purpose learning methods that are in principle applicable to other complex domains: a multi-agent reinforcement learning algorithm that uses data from both human and agent games within a diverse league of continually adapting strategies and counter-strategies, each represented by deep neural networks 5 , 6 . We evaluated our agent, AlphaStar, in the full game of StarCraft II, through a series of online games against human players. AlphaStar was rated at Grandmaster level for all three StarCraft races and above 99.8% of officially ranked human players. AlphaStar uses a multi-agent reinforcement learning algorithm and has reached Grandmaster level, ranking among the top 0.2% of human players for the real-time strategy game StarCraft II.

Fundamental algorithms such as sorting or hashing are used trillions of times on any given day 1 . As demand for computation grows, it has become critical for these algorithms to be as performant as possible. Whereas remarkable progress has been achieved in the past 2 , making further improvements on the efficiency of these routines has proved challenging for both human scientists and computational approaches. Here we show how artificial intelligence can go beyond the current state of the art by discovering hitherto unknown routines. To realize this, we formulated the task of finding a better sorting routine as a single-player game. We then trained a new deep reinforcement learning agent, AlphaDev, to play this game. AlphaDev discovered small sorting algorithms from scratch that outperformed previously known human benchmarks. These algorithms have been integrated into the LLVM standard C++ sort library 3 . This change to this part of the sort library represents the replacement of a component with an algorithm that has been automatically discovered using reinforcement learning. We also present results in extra domains, showcasing the generality of the approach.  Artificial intelligence goes beyond the current state of the art by discovering unknown, faster sorting algorithms as a single-player game using a deep reinforcement learning agent. These algorithms are now used in the standard C++ sort library.

In my thesis I explored several techniques to improve how to efficiently model signal representations and learn useful information from them. The building block of my dissertation is based on machine learning approaches to classification, where a (typically non-linear) function is learned from labeled examples to map from signals to some useful information (e.g. an object class present an image, or a word present in an acoustic signal). One of the motivating factors of my work has been advances in neural networks in deep architectures (which has led to the terminology ``deep learning''), and that has shown state-of-the-art performance in acoustic modeling and object recognition -- the main focus of this thesis. In my work, I have contributed to both the learning (or training) of such architectures through faster and robust optimization techniques, and also to the simplification of the deep architecture model to an approach that is simple to optimize. Furthermore, I derived a theoretical bound showing a fundamental limitation of shallow architectures based on sparse coding (which can be seen as a one hidden layer neural network), thus justifying the need for deeper architectures, while also empirically verifying these architectural choices on speech recognition. Many of my contributions have been used in a wide variety of applications, products and datasets as a result of many collaborations within ICSI and Berkeley, but also at Microsoft Research and Google Research.

Deep generative models (DGMs) of images are now sufficiently mature that they produce nearly photorealistic samples and obtain scores similar to the data distribution on heuristics such as Frechet Inception Distance (FID). These results, especially on large-scale datasets such as ImageNet, suggest that DGMs are learning the data distribution in a perceptually meaningful space and can be used in downstream tasks. To test this latter hypothesis, we use class-conditional generative models from a number of model classes---variational autoencoders, autoregressive models, and generative adversarial networks (GANs)---to infer the class labels of real data. We perform this inference by training an image classifier using only synthetic data and using the classifier to predict labels on real data. The performance on this task, which we call Classification Accuracy Score (CAS), reveals some surprising results not identified by traditional metrics and constitute our contributions. First, when using a state-of-the-art GAN (BigGAN-deep), Top-1 and Top-5 accuracy decrease by 27.9\\% and 41.6\\%, respectively, compared to the original data; and conditional generative models from other model classes, such as Vector-Quantized Variational Autoencoder-2 (VQ-VAE-2) and Hierarchical Autoregressive Models (HAMs), substantially outperform GANs on this benchmark. Second, CAS automatically surfaces particular classes for which generative models failed to capture the data distribution, and were previously unknown in the literature. Third, we find traditional GAN metrics such as Inception Score (IS) and FID neither predictive of CAS nor useful when evaluating non-GAN models. Furthermore, in order to facilitate better diagnoses of generative models, we open-source the proposed metric.

Deep Metric Learning (DML) aims to learn representation spaces on which semantic relations can simply be expressed through predefined distance metrics. Best performing approaches commonly leverage class proxies as sample stand-ins for better convergence and generalization. However, these proxy-methods solely optimize for sample-proxy distances. Given the inherent non-bijectiveness of used distance functions, this can induce locally isotropic sample distributions, leading to crucial semantic context being missed due to difficulties resolving local structures and intraclass relations between samples. To alleviate this problem, we propose non-isotropy regularization (\\(\\mathbb{NIR}\\)) for proxy-based Deep Metric Learning. By leveraging Normalizing Flows, we enforce unique translatability of samples from their respective class proxies. This allows us to explicitly induce a non-isotropic distribution of samples around a proxy to optimize for. In doing so, we equip proxy-based objectives to better learn local structures. Extensive experiments highlight consistent generalization benefits of \\(\\mathbb{NIR}\\) while achieving competitive and state-of-the-art performance on the standard benchmarks CUB200-2011, Cars196 and Stanford Online Products. In addition, we find the superior convergence properties of proxy-based methods to still be retained or even improved, making \\(\\mathbb{NIR}\\) very attractive for practical usage. Code available at https://github.com/ExplainableML/NonIsotropicProxyDML.

Deep Metric Learning (DML) proposes to learn metric spaces which encode semantic similarities as embedding space distances. These spaces should be transferable to classes beyond those seen during training. Commonly, DML methods task networks to solve contrastive ranking tasks defined over binary class assignments. However, such approaches ignore higher-level semantic relations between the actual classes. This causes learned embedding spaces to encode incomplete semantic context and misrepresent the semantic relation between classes, impacting the generalizability of the learned metric space. To tackle this issue, we propose a language guidance objective for visual similarity learning. Leveraging language embeddings of expert- and pseudo-classnames, we contextualize and realign visual representation spaces corresponding to meaningful language semantics for better semantic consistency. Extensive experiments and ablations provide a strong motivation for our proposed approach and show language guidance offering significant, model-agnostic improvements for DML, achieving competitive and state-of-the-art results on all benchmarks. Code available at https://github.com/ExplainableML/LanguageGuidance_for_DML.

The recent application of RNN encoder-decoder models has resulted in substantial progress in fully data-driven dialogue systems, but evaluation remains a challenge. An adversarial loss could be a way to directly evaluate the extent to which generated dialogue responses sound like they came from a human. This could reduce the need for human evaluation, while more directly evaluating on a generative task. In this work, we investigate this idea by training an RNN to discriminate a dialogue model's samples from human-generated samples. Although we find some evidence this setup could be viable, we also note that many issues remain in its practical application. We discuss both aspects and conclude that future work is warranted.

Training deep networks requires various design decisions regarding for instance their architecture, data augmentation, or optimization. In this work, we find these training variations to result in networks learning unique feature sets from the data. Using public model libraries comprising thousands of models trained on canonical datasets like ImageNet, we observe that for arbitrary pairings of pretrained models, one model extracts significant data context unavailable in the other -- independent of overall performance. Given any arbitrary pairing of pretrained models and no external rankings (such as separate test sets, e.g. due to data privacy), we investigate if it is possible to transfer such \"complementary\" knowledge from one model to another without performance degradation -- a task made particularly difficult as additional knowledge can be contained in stronger, equiperformant or weaker models. Yet facilitating robust transfer in scenarios agnostic to pretrained model pairings would unlock auxiliary gains and knowledge fusion from any model repository without restrictions on model and problem specifics - including from weaker, lower-performance models. This work therefore provides an initial, in-depth exploration on the viability of such general-purpose knowledge transfer. Across large-scale experiments, we first reveal the shortcomings of standard knowledge distillation techniques, and then propose a much more general extension through data partitioning for successful transfer between nearly all pretrained models, which we show can also be done unsupervised. Finally, we assess both the scalability and impact of fundamental model properties on successful model-agnostic knowledge transfer.