Deepmind Protein Folding & Patenting AI Inventions
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Lecture Note on Deep Learning and Quantum Many-Body Computation
Lecture Note on Deep Learning and Quantum Many-Body Computation Jin-Guo Liu, Shuo-Hui Li, and Lei Wang∗ Institute of Physics, Chinese Academy of Sciences Beijing 100190, China November 23, 2018 Abstract This note introduces deep learning from a computa- tional quantum physicist’s perspective. The focus is on deep learning’s impacts to quantum many-body compu- tation, and vice versa. The latest version of the note is at http://wangleiphy.github.io/. Please send comments, suggestions and corrections to the email address in below. ∗ [email protected] CONTENTS 1 introduction2 2 discriminative learning4 2.1 Data Representation 4 2.2 Model: Artificial Neural Networks 6 2.3 Cost Function 9 2.4 Optimization 11 2.4.1 Back Propagation 11 2.4.2 Gradient Descend 13 2.5 Understanding, Visualization and Applications Beyond Classification 15 3 generative modeling 17 3.1 Unsupervised Probabilistic Modeling 17 3.2 Generative Model Zoo 18 3.2.1 Boltzmann Machines 19 3.2.2 Autoregressive Models 22 3.2.3 Normalizing Flow 23 3.2.4 Variational Autoencoders 25 3.2.5 Tensor Networks 28 3.2.6 Generative Adversarial Networks 29 3.3 Summary 32 4 applications to quantum many-body physics and more 33 4.1 Material and Chemistry Discoveries 33 4.2 Density Functional Theory 34 4.3 “Phase” Recognition 34 4.4 Variational Ansatz 34 4.5 Renormalization Group 35 4.6 Monte Carlo Update Proposals 36 4.7 Tensor Networks 37 4.8 Quantum Machine Leanring 38 4.9 Miscellaneous 38 5 hands on session 39 5.1 Computation Graph and Back Propagation 39 5.2 Deep Learning Libraries 41 5.3 Generative Modeling using Normalizing Flows 42 5.4 Restricted Boltzmann Machine for Image Restoration 43 5.5 Neural Network as a Quantum Wave Function Ansatz 43 6 challenges ahead 45 7 resources 46 BIBLIOGRAPHY 47 1 1 INTRODUCTION Deep Learning (DL) ⊂ Machine Learning (ML) ⊂ Artificial Intelli- gence (AI). -
AI Computer Wraps up 4-1 Victory Against Human Champion Nature Reports from Alphago's Victory in Seoul
The Go Files: AI computer wraps up 4-1 victory against human champion Nature reports from AlphaGo's victory in Seoul. Tanguy Chouard 15 March 2016 SEOUL, SOUTH KOREA Google DeepMind Lee Sedol, who has lost 4-1 to AlphaGo. Tanguy Chouard, an editor with Nature, saw Google-DeepMind’s AI system AlphaGo defeat a human professional for the first time last year at the ancient board game Go. This week, he is watching top professional Lee Sedol take on AlphaGo, in Seoul, for a $1 million prize. It’s all over at the Four Seasons Hotel in Seoul, where this morning AlphaGo wrapped up a 4-1 victory over Lee Sedol — incidentally, earning itself and its creators an honorary '9-dan professional' degree from the Korean Baduk Association. After winning the first three games, Google-DeepMind's computer looked impregnable. But the last two games may have revealed some weaknesses in its makeup. Game four totally changed the Go world’s view on AlphaGo’s dominance because it made it clear that the computer can 'bug' — or at least play very poor moves when on the losing side. It was obvious that Lee felt under much less pressure than in game three. And he adopted a different style, one based on taking large amounts of territory early on rather than immediately going for ‘street fighting’ such as making threats to capture stones. This style – called ‘amashi’ – seems to have paid off, because on move 78, Lee produced a play that somehow slipped under AlphaGo’s radar. David Silver, a scientist at DeepMind who's been leading the development of AlphaGo, said the program estimated its probability as 1 in 10,000. -
Accelerators and Obstacles to Emerging ML-Enabled Research Fields
Life at the edge: accelerators and obstacles to emerging ML-enabled research fields Soukayna Mouatadid Steve Easterbrook Department of Computer Science Department of Computer Science University of Toronto University of Toronto [email protected] [email protected] Abstract Machine learning is transforming several scientific disciplines, and has resulted in the emergence of new interdisciplinary data-driven research fields. Surveys of such emerging fields often highlight how machine learning can accelerate scientific discovery. However, a less discussed question is how connections between the parent fields develop and how the emerging interdisciplinary research evolves. This study attempts to answer this question by exploring the interactions between ma- chine learning research and traditional scientific disciplines. We examine different examples of such emerging fields, to identify the obstacles and accelerators that influence interdisciplinary collaborations between the parent fields. 1 Introduction In recent decades, several scientific research fields have experienced a deluge of data, which is impacting the way science is conducted. Fields such as neuroscience, psychology or social sciences are being reshaped by the advances in machine learning (ML) and the data processing technologies it provides. In some cases, new research fields have emerged at the intersection of machine learning and more traditional research disciplines. This is the case for example, for bioinformatics, born from collaborations between biologists and computer scientists in the mid-80s [1], which is now considered a well-established field with an active community, specialized conferences, university departments and research groups. How do these transformations take place? Do they follow similar paths? If yes, how can the advances in such interdisciplinary fields be accelerated? Researchers in the philosophy of science have long been interested in these questions. -
The Deep Learning Revolution and Its Implications for Computer Architecture and Chip Design
The Deep Learning Revolution and Its Implications for Computer Architecture and Chip Design Jeffrey Dean Google Research [email protected] Abstract The past decade has seen a remarkable series of advances in machine learning, and in particular deep learning approaches based on artificial neural networks, to improve our abilities to build more accurate systems across a broad range of areas, including computer vision, speech recognition, language translation, and natural language understanding tasks. This paper is a companion paper to a keynote talk at the 2020 International Solid-State Circuits Conference (ISSCC) discussing some of the advances in machine learning, and their implications on the kinds of computational devices we need to build, especially in the post-Moore’s Law-era. It also discusses some of the ways that machine learning may also be able to help with some aspects of the circuit design process. Finally, it provides a sketch of at least one interesting direction towards much larger-scale multi-task models that are sparsely activated and employ much more dynamic, example- and task-based routing than the machine learning models of today. Introduction The past decade has seen a remarkable series of advances in machine learning (ML), and in particular deep learning approaches based on artificial neural networks, to improve our abilities to build more accurate systems across a broad range of areas [LeCun et al. 2015]. Major areas of significant advances include computer vision [Krizhevsky et al. 2012, Szegedy et al. 2015, He et al. 2016, Real et al. 2017, Tan and Le 2019], speech recognition [Hinton et al. -
The Power and Promise of Computers That Learn by Example
Machine learning: the power and promise of computers that learn by example MACHINE LEARNING: THE POWER AND PROMISE OF COMPUTERS THAT LEARN BY EXAMPLE 1 Machine learning: the power and promise of computers that learn by example Issued: April 2017 DES4702 ISBN: 978-1-78252-259-1 The text of this work is licensed under the terms of the Creative Commons Attribution License which permits unrestricted use, provided the original author and source are credited. The license is available at: creativecommons.org/licenses/by/4.0 Images are not covered by this license. This report can be viewed online at royalsociety.org/machine-learning Cover image © shulz. 2 MACHINE LEARNING: THE POWER AND PROMISE OF COMPUTERS THAT LEARN BY EXAMPLE Contents Executive summary 5 Recommendations 8 Chapter one – Machine learning 15 1.1 Systems that learn from data 16 1.2 The Royal Society’s machine learning project 18 1.3 What is machine learning? 19 1.4 Machine learning in daily life 21 1.5 Machine learning, statistics, data science, robotics, and AI 24 1.6 Origins and evolution of machine learning 25 1.7 Canonical problems in machine learning 29 Chapter two – Emerging applications of machine learning 33 2.1 Potential near-term applications in the public and private sectors 34 2.2 Machine learning in research 41 2.3 Increasing the UK’s absorptive capacity for machine learning 45 Chapter three – Extracting value from data 47 3.1 Machine learning helps extract value from ‘big data’ 48 3.2 Creating a data environment to support machine learning 49 3.3 Extending the lifecycle -
ARCHITECTS of INTELLIGENCE for Xiaoxiao, Elaine, Colin, and Tristan ARCHITECTS of INTELLIGENCE
MARTIN FORD ARCHITECTS OF INTELLIGENCE For Xiaoxiao, Elaine, Colin, and Tristan ARCHITECTS OF INTELLIGENCE THE TRUTH ABOUT AI FROM THE PEOPLE BUILDING IT MARTIN FORD ARCHITECTS OF INTELLIGENCE Copyright © 2018 Packt Publishing All rights reserved. No part of this book may be reproduced, stored in a retrieval system, or transmitted in any form or by any means, without the prior written permission of the publisher, except in the case of brief quotations embedded in critical articles or reviews. Every effort has been made in the preparation of this book to ensure the accuracy of the information presented. However, the information contained in this book is sold without warranty, either express or implied. Neither the author, nor Packt Publishing or its dealers and distributors, will be held liable for any damages caused or alleged to have been caused directly or indirectly by this book. Packt Publishing has endeavored to provide trademark information about all of the companies and products mentioned in this book by the appropriate use of capitals. However, Packt Publishing cannot guarantee the accuracy of this information. Acquisition Editors: Ben Renow-Clarke Project Editor: Radhika Atitkar Content Development Editor: Alex Sorrentino Proofreader: Safis Editing Presentation Designer: Sandip Tadge Cover Designer: Clare Bowyer Production Editor: Amit Ramadas Marketing Manager: Rajveer Samra Editorial Director: Dominic Shakeshaft First published: November 2018 Production reference: 2201118 Published by Packt Publishing Ltd. Livery Place 35 Livery Street Birmingham B3 2PB, UK ISBN 978-1-78913-151-2 www.packt.com Contents Introduction ........................................................................ 1 A Brief Introduction to the Vocabulary of Artificial Intelligence .......10 How AI Systems Learn ........................................................11 Yoshua Bengio .....................................................................17 Stuart J. -
AI for Health Examples from Industry, Government, and Academia Table of Contents
guidehouse.com AI for Health Examples from industry, government, and academia Table of Contents Abstract 3 Introduction to artificial intelligence 4 Introduction to health data 7 Molecules: AI for understanding biology and developing therapies 10 Fundamental research 10 Drug development 11 Patients: AI for predicting disease and improving care 13 Diagnostics and outcome risks 13 Personalized medicine 14 Groups: AI for optimizing clinical trials and safeguarding public health 15 Clinical trials 15 Public health 17 Conclusion and outlook 18 2 Guidehouse Abstract This paper is directed toward a health-informed reader who is curious about the developments and potential of artificial intelligence (AI) in the health space, but could equally be read by AI practitioners curious about how their knowledge and methods are being used to advance human health. We present a brief, equation-free introduction to AI and its major subfields in order to provide a framework for understanding the technical context of the examples that follow. We discuss the various data sources available for questions of health and life sciences, as well as the unique challenges inherent to these fields. We then consider recent (past five years) applications of AI that have already had tangible, measurable impact to the advancement of biomedical knowledge and the development of new and improved treatments. These examples are organized by scale, ranging from the molecule (fundamental research and drug development) to the patient (diagnostics, risk-scoring, and personalized medicine) to the group (clinical trials and public health). Finally, we conclude with a brief summary and our outlook for the future of AI for health. -
Artificial Intelligence and Big Data – Innovation Landscape Brief
ARTIFICIAL INTELLIGENCE AND BIG DATA INNOVATION LANDSCAPE BRIEF © IRENA 2019 Unless otherwise stated, material in this publication may be freely used, shared, copied, reproduced, printed and/or stored, provided that appropriate acknowledgement is given of IRENA as the source and copyright holder. Material in this publication that is attributed to third parties may be subject to separate terms of use and restrictions, and appropriate permissions from these third parties may need to be secured before any use of such material. ISBN 978-92-9260-143-0 Citation: IRENA (2019), Innovation landscape brief: Artificial intelligence and big data, International Renewable Energy Agency, Abu Dhabi. ACKNOWLEDGEMENTS This report was prepared by the Innovation team at IRENA’s Innovation and Technology Centre (IITC) with text authored by Sean Ratka, Arina Anisie, Francisco Boshell and Elena Ocenic. This report benefited from the input and review of experts: Marc Peters (IBM), Neil Hughes (EPRI), Stephen Marland (National Grid), Stephen Woodhouse (Pöyry), Luiz Barroso (PSR) and Dongxia Zhang (SGCC), along with Emanuele Taibi, Nadeem Goussous, Javier Sesma and Paul Komor (IRENA). Report available online: www.irena.org/publications For questions or to provide feedback: [email protected] DISCLAIMER This publication and the material herein are provided “as is”. All reasonable precautions have been taken by IRENA to verify the reliability of the material in this publication. However, neither IRENA nor any of its officials, agents, data or other third- party content providers provides a warranty of any kind, either expressed or implied, and they accept no responsibility or liability for any consequence of use of the publication or material herein. -
Pre-Training of Deep Bidirectional Protein Sequence Representations with Structural Information
Date of publication xxxx 00, 0000, date of current version xxxx 00, 0000. Digital Object Identifier 10.1109/ACCESS.2017.DOI Pre-training of Deep Bidirectional Protein Sequence Representations with Structural Information SEONWOO MIN1,2, SEUNGHYUN PARK3, SIWON KIM1, HYUN-SOO CHOI4, BYUNGHAN LEE5 (Member, IEEE), and SUNGROH YOON1,6 (Senior Member, IEEE) 1Department of Electrical and Computer engineering, Seoul National University, Seoul 08826, South Korea 2LG AI Research, Seoul 07796, South Korea 3Clova AI Research, NAVER Corp., Seongnam 13561, South Korea 4Department of Computer Science and Engineering, Kangwon National University, Chuncheon 24341, South Korea 5Department of Electronic and IT Media Engineering, Seoul National University of Science and Technology, Seoul 01811, South Korea 6Interdisciplinary Program in Artificial Intelligence, ASRI, INMC, and Institute of Engineering Research, Seoul National University, Seoul 08826, South Korea Corresponding author: Byunghan Lee ([email protected]) or Sungroh Yoon ([email protected]) This research was supported by the National Research Foundation (NRF) of Korea grants funded by the Ministry of Science and ICT (2018R1A2B3001628 (S.Y.), 2014M3C9A3063541 (S.Y.), 2019R1G1A1003253 (B.L.)), the Ministry of Agriculture, Food and Rural Affairs (918013-4 (S.Y.)), and the Brain Korea 21 Plus Project in 2021 (S.Y.). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. ABSTRACT Bridging the exponentially growing gap between the numbers of unlabeled and labeled protein sequences, several studies adopted semi-supervised learning for protein sequence modeling. In these studies, models were pre-trained with a substantial amount of unlabeled data, and the representations were transferred to various downstream tasks. -
Biological Structure and Function Emerge from Scaling Unsupervised Learning to 250 Million Protein Sequences
bioRxiv preprint doi: https://doi.org/10.1101/622803; this version posted May 29, 2019. The copyright holder for this preprint (which was not certified by peer review) is the author/funder, who has granted bioRxiv a license to display the preprint in perpetuity. It is made available under aCC-BY-NC-ND 4.0 International license. BIOLOGICAL STRUCTURE AND FUNCTION EMERGE FROM SCALING UNSUPERVISED LEARNING TO 250 MILLION PROTEIN SEQUENCES Alexander Rives ∗y z Siddharth Goyal ∗x Joshua Meier ∗x Demi Guo ∗x Myle Ott x C. Lawrence Zitnick x Jerry Ma y x Rob Fergus y z x ABSTRACT In the field of artificial intelligence, a combination of scale in data and model capacity enabled by unsupervised learning has led to major advances in representation learning and statistical generation. In biology, the anticipated growth of sequencing promises unprecedented data on natural sequence diversity. Learning the natural distribution of evolutionary protein sequence variation is a logical step toward predictive and generative modeling for biology. To this end we use unsupervised learning to train a deep contextual language model on 86 billion amino acids across 250 million sequences spanning evolutionary diversity. The resulting model maps raw sequences to representations of biological properties without labels or prior domain knowledge. The learned representation space organizes sequences at multiple levels of biological granularity from the biochemical to proteomic levels. Unsupervised learning recovers information about protein structure: secondary structure and residue-residue contacts can be identified by linear projections from the learned representations. Training language models on full sequence diversity rather than individual protein families increases recoverable information about secondary structure. -
Machine Theory of Mind
Machine Theory of Mind Neil C. Rabinowitz∗ Frank Perbet H. Francis Song DeepMind DeepMind DeepMind [email protected] [email protected] [email protected] Chiyuan Zhang S. M. Ali Eslami Matthew Botvinick Google Brain DeepMind DeepMind [email protected] [email protected] [email protected] Abstract 1. Introduction Theory of mind (ToM; Premack & Woodruff, For all the excitement surrounding deep learning and deep 1978) broadly refers to humans’ ability to rep- reinforcement learning at present, there is a concern from resent the mental states of others, including their some quarters that our understanding of these systems is desires, beliefs, and intentions. We propose to lagging behind. Neural networks are regularly described train a machine to build such models too. We de- as opaque, uninterpretable black-boxes. Even if we have sign a Theory of Mind neural network – a ToM- a complete description of their weights, it’s hard to get a net – which uses meta-learning to build models handle on what patterns they’re exploiting, and where they of the agents it encounters, from observations might go wrong. As artificial agents enter the human world, of their behaviour alone. Through this process, the demand that we be able to understand them is growing it acquires a strong prior model for agents’ be- louder. haviour, as well as the ability to bootstrap to Let us stop and ask: what does it actually mean to “un- richer predictions about agents’ characteristics derstand” another agent? As humans, we face this chal- and mental states using only a small number of lenge every day, as we engage with other humans whose behavioural observations. -
Efficiently Mastering the Game of Nogo with Deep Reinforcement
electronics Article Efficiently Mastering the Game of NoGo with Deep Reinforcement Learning Supported by Domain Knowledge Yifan Gao 1,*,† and Lezhou Wu 2,† 1 College of Medicine and Biological Information Engineering, Northeastern University, Liaoning 110819, China 2 College of Information Science and Engineering, Northeastern University, Liaoning 110819, China; [email protected] * Correspondence: [email protected] † These authors contributed equally to this work. Abstract: Computer games have been regarded as an important field of artificial intelligence (AI) for a long time. The AlphaZero structure has been successful in the game of Go, beating the top professional human players and becoming the baseline method in computer games. However, the AlphaZero training process requires tremendous computing resources, imposing additional difficulties for the AlphaZero-based AI. In this paper, we propose NoGoZero+ to improve the AlphaZero process and apply it to a game similar to Go, NoGo. NoGoZero+ employs several innovative features to improve training speed and performance, and most improvement strategies can be transferred to other nonspecific areas. This paper compares it with the original AlphaZero process, and results show that NoGoZero+ increases the training speed to about six times that of the original AlphaZero process. Moreover, in the experiment, our agent beat the original AlphaZero agent with a score of 81:19 after only being trained by 20,000 self-play games’ data (small in quantity compared with Citation: Gao, Y.; Wu, L. Efficiently 120,000 self-play games’ data consumed by the original AlphaZero). The NoGo game program based Mastering the Game of NoGo with on NoGoZero+ was the runner-up in the 2020 China Computer Game Championship (CCGC) with Deep Reinforcement Learning limited resources, defeating many AlphaZero-based programs.