The game of Go has long been viewed as the most challenging of classic games for artificial intelligence owing to its enormous search space and the difficulty of evaluating board positions and moves. Here we introduce a new approach to computer Go that uses ‘value networks’ to evaluate board positions and ‘policy networks’ to select moves. These deep neural networks are trained by a novel combination of supervised learning from human expert games, and reinforcement learning from games of self-play. Without any lookahead search, the neural networks play Go at the level of stateof-the-art Monte Carlo tree search programs that simulate thousands of random games of self-play. We also introduce a new search algorithm that combines Monte Carlo simulation with value and policy networks. Using this search algorithm, our program AlphaGo achieved a 99.8% winning rate against other Go programs, and defeated the human European Go champion by 5 games to 0. This is the first time that a computer program has defeated a human professional player in the full-sized game of Go, a feat previously thought to be at least a decade away.

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Mastering the game of Go with deep neural networks and tree search

Proteins are essential to life, and understanding their structure can facilitate a mechanistic understanding of their function. Through an enormous experimental effort1–4, the structures of around 100,000 unique proteins have been determined5, but this represents a small fraction of the billions of known protein sequences6,7. 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 years9. Despite recent progress10–14, 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.

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Highly accurate protein structure prediction with AlphaFold

We present an interpretation of Inception modules in convolutional neural networks as being an intermediate step in-between regular convolution and the depthwise separable convolution operation (a depthwise convolution followed by a pointwise convolution). In this light, a depthwise separable convolution can be understood as an Inception module with a maximally large number of towers. This observation leads us to propose a novel deep convolutional neural network architecture inspired by Inception, where Inception modules have been replaced with depthwise separable convolutions. We show that this architecture, dubbed Xception, slightly outperforms Inception V3 on the ImageNet dataset (which Inception V3 was designed for), and significantly outperforms Inception V3 on a larger image classification dataset comprising 350 million images and 17,000 classes. Since the Xception architecture has the same number of parameters as Inception V3, the performance gains are not due to increased capacity but rather to a more efficient use of model parameters.

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Xception: Deep Learning with Depthwise Separable Convolutions

Skin cancer, the most common human malignancy, is primarily diagnosed visually, beginning with an initial clinical screening and followed potentially by dermoscopic analysis, a biopsy and histopathological examination. Automated classification of skin lesions using images is a challenging task owing to the fine-grained variability in the appearance of skin lesions. Deep convolutional neural networks (CNNs) show potential for general and highly variable tasks across many fine-grained object categories. Here we demonstrate classification of skin lesions using a single CNN, trained end-to-end from images directly, using only pixels and disease labels as inputs. We train a CNN using a dataset of 129,450 clinical images-two orders of magnitude larger than previous datasets-consisting of 2,032 different diseases. We test its performance against 21 board-certified dermatologists on biopsy-proven clinical images with two critical binary classification use cases: keratinocyte carcinomas versus benign seborrheic keratoses; and malignant melanomas versus benign nevi. The first case represents the identification of the most common cancers, the second represents the identification of the deadliest skin cancer. The CNN achieves performance on par with all tested experts across both tasks, demonstrating an artificial intelligence capable of classifying skin cancer with a level of competence comparable to dermatologists. Outfitted with deep neural networks, mobile devices can potentially extend the reach of dermatologists outside of the clinic. It is projected that 6.3 billion smartphone subscriptions will exist by the year 2021 (ref. 13) and can therefore potentially provide low-cost universal access to vital diagnostic care.

Dermatologist-level classification of skin cancer with deep neural networks

A long-standing goal of artificial intelligence is an algorithm that learns, tabula rasa, superhuman proficiency in challenging domains. Recently, AlphaGo became the first program to defeat a world champion in the game of Go. The tree search in AlphaGo evaluated positions and selected moves using deep neural networks. These neural networks were trained by supervised learning from human expert moves, and by reinforcement learning from self-play. Here we introduce an algorithm based solely on reinforcement learning, without human data, guidance or domain knowledge beyond game rules. AlphaGo becomes its own teacher: a neural network is trained to predict AlphaGo’s own move selections and also the winner of AlphaGo’s games. This neural network improves the strength of the tree search, resulting in higher quality move selection and stronger self-play in the next iteration. Starting tabula rasa, our new program AlphaGo Zero achieved superhuman performance, winning 100–0 against the previously published, champion-defeating AlphaGo. Starting from zero knowledge and without human data, AlphaGo Zero was able to teach itself to play Go and to develop novel strategies that provide new insights into the oldest of games. To beat world champions at the game of Go, the computer program AlphaGo has relied largely on supervised learning from millions of human expert moves. David Silver and colleagues have now produced a system called AlphaGo Zero, which is based purely on reinforcement learning and learns solely from self-play. Starting from random moves, it can reach superhuman level in just a couple of days of training and five million games of self-play, and can now beat all previous versions of AlphaGo. Because the machine independently discovers the same fundamental principles of the game that took humans millennia to conceptualize, the work suggests that such principles have some universal character, beyond human bias.

/pdf/mastering-the-game-of-go-without-human-knowledge-19y9mw638s.pdf

Mastering the game of Go without human knowledge

Reinforcement learning (RL) has shown great promise with algorithms learning in 1 environments with large state and action spaces purely from scalar reward signals. 2 A crucial challenge for current deep RL algorithms is that they require a tremendous 3 amount of environment interactions for learning. This can be infeasible in situations 4 where such interactions are expensive; such as in robotics. Offline RL algorithms 5 try to address this issue by bootstrapping the learning process from existing logged 6 data without needing to interact with the environment from the very beginning. 7 While online RL algorithms are typically evaluated as a function of the number of 8 environment interactions, there exists no single established protocol for evaluating 9 offline RL methods. In this paper, we propose a sequential approach to evaluate 10 offline RL algorithms as a function of the training set size and thus by their data 11 efficiency. Sequential evaluation provides valuable insights into the data efficiency 12 of the learning process and the robustness of algorithms to distribution changes 13 in the dataset while also harmonizing the visualization of the offline and online 14 learning phases. Our approach is generally applicable and easy to implement. We 15 compare several existing offline RL algorithms using this approach and present 16 insights from a variety of tasks and offline datasets. 17

Bridging the Gap Between Offline and Online Reinforcement Learning Evaluation Methodologies

Beam search is the go-to method for decoding auto-regressive machine translation models. While it yields consistent improvements in terms of BLEU, it is only concerned with finding outputs with high model likelihood, and is thus agnostic to whatever end metric or score practitioners care about. Our aim is to establish whether beam search can be replaced by a more powerful metric-driven search technique. To this end, we explore numerous decoding algorithms, including some which rely on a value function parameterised by a neural network, and report results on a variety of metrics. Notably, we introduce a Monte-Carlo Tree Search (MCTS) based method and showcase its competitiveness. We provide a blueprint for how to use MCTS fruitfully in language applications, which opens promising future directions. We find that which algorithm is best heavily depends on the characteristics of the goal metric; we believe that our extensive experiments and analysis will inform further research in this area.

Laurent Sifre

Papers

Bridging the Gap Between Offline and Online Reinforcement Learning Evaluation Methodologies

Machine Translation Decoding beyond Beam Search.

Machine learning for determining protein structures