/pdf/scalable-molecular-dynamics-with-namd-3j7xyc70g4.pdf

Scalable Molecular Dynamics with NAMD

Machine Learning is the study of methods for programming computers to learn. Computers are applied to a wide range of tasks, and for most of these it is relatively easy for programmers to design and implement the necessary software. However, there are many tasks for which this is difficult or impossible. These can be divided into four general categories. First, there are problems for which there exist no human experts. For example, in modern automated manufacturing facilities, there is a need to predict machine failures before they occur by analyzing sensor readings. Because the machines are new, there are no human experts who can be interviewed by a programmer to provide the knowledge necessary to build a computer system. A machine learning system can study recorded data and subsequent machine failures and learn prediction rules. Second, there are problems where human experts exist, but where they are unable to explain their expertise. This is the case in many perceptual tasks, such as speech recognition, hand-writing recognition, and natural language understanding. Virtually all humans exhibit expert-level abilities on these tasks, but none of them can describe the detailed steps that they follow as they perform them. Fortunately, humans can provide machines with examples of the inputs and correct outputs for these tasks, so machine learning algorithms can learn to map the inputs to the outputs. Third, there are problems where phenomena are changing rapidly. In finance, for example, people would like to predict the future behavior of the stock market, of consumer purchases, or of exchange rates. These behaviors change frequently, so that even if a programmer could construct a good predictive computer program, it would need to be rewritten frequently. A learning program can relieve the programmer of this burden by constantly modifying and tuning a set of learned prediction rules. Fourth, there are applications that need to be customized for each computer user separately. Consider, for example, a program to filter unwanted electronic mail messages. Different users will need different filters. It is unreasonable to expect each user to program his or her own rules, and it is infeasible to provide every user with a software engineer to keep the rules up-to-date. A machine learning system can learn which mail messages the user rejects and maintain the filtering rules automatically. Machine learning addresses many of the same research questions as the fields of statistics, data mining, and psychology, but with differences of emphasis. Statistics focuses on understanding the phenomena that have generated the data, often with the goal of testing different hypotheses about those phenomena. Data mining seeks to find patterns in the data that are understandable by people. Psychological studies of human learning aspire to understand the mechanisms underlying the various learning behaviors exhibited by people (concept learning, skill acquisition, strategy change, etc.).

Machine learning

We will review some of the major results in random graphs and some of the more challenging open problems. We will cover algorithmic and structural questions. We will touch on newer models, including those related to the WWW.

Random graphs

The mapping of large-scale human movements is important for urban planning, traffic forecasting and epidemic prevention. Work in animals had suggested that their foraging might be explained in terms of a random walk, a mathematical rendition of a series of random steps, or a Levy flight, a random walk punctuated by occasional larger steps. The role of Levy statistics in animal behaviour is much debated — as explained in an accompanying News Feature — but the idea of extending it to human behaviour was boosted by a report in 2006 of Levy flight-like patterns in human movement tracked via dollar bills. A new human study, based on tracking the trajectory of 100,000 cell-phone users for six months, reveals behaviour close to a Levy pattern, but deviating from it as individual trajectories show a high degree of temporal and spatial regularity: work and other commitments mean we are not as free to roam as a foraging animal. But by correcting the data to accommodate individual variation, simple and predictable patterns in human travel begin to emerge. The cover photo (by Cesar Hidalgo) captures human mobility in New York's Grand Central Station. This study used a sample of 100,000 mobile phone users whose trajectory was tracked for six months to study human mobility patterns. Displacements across all users suggest behaviour close to the Levy-flight-like pattern observed previously based on the motion of marked dollar bills, but with a cutoff in the distribution. The origin of the Levy patterns observed in the aggregate data appears to be population heterogeneity and not Levy patterns at the level of the individual. Despite their importance for urban planning1, traffic forecasting2 and the spread of biological3,4,5 and mobile viruses6, our understanding of the basic laws governing human motion remains limited owing to the lack of tools to monitor the time-resolved location of individuals. Here we study the trajectory of 100,000 anonymized mobile phone users whose position is tracked for a six-month period. We find that, in contrast with the random trajectories predicted by the prevailing Levy flight and random walk models7, human trajectories show a high degree of temporal and spatial regularity, each individual being characterized by a time-independent characteristic travel distance and a significant probability to return to a few highly frequented locations. After correcting for differences in travel distances and the inherent anisotropy of each trajectory, the individual travel patterns collapse into a single spatial probability distribution, indicating that, despite the diversity of their travel history, humans follow simple reproducible patterns. This inherent similarity in travel patterns could impact all phenomena driven by human mobility, from epidemic prevention to emergency response, urban planning and agent-based modelling.

/pdf/understanding-individual-human-mobility-patterns-3k1tyob274.pdf

Understanding individual human mobility patterns

“Unpaired Image-to-Image Translation using Cycle-Consistent Adversarial Networks”の学習報告

Understanding the structural and dynamical properties of food networks is critical for food security and social welfare. Here, we analyze international trade networks corresponding to four solanaceous crops obtained using the Food and Agricultural Organization trade database using Moore-Shannon network reliability. We present a novel approach to identify important dynamics-induced clusters of highly-connected nodes in a directed weighted network. Our analysis shows that the structure and dynamics can greatly vary across commodities. However, a consistent pattern that we observe in these commodity-specific networks is that almost all clusters that are formed are between adjacent countries in regions where liberal bilateral trade relations exist. Our analysis of networks of different years shows that intensification of trade has led to increased size of clusters, which implies that the number of countries spared from the network effects of disruption is reducing. Finally, applying this method to the aggregate network obtained by combining the four networks reveals clusters very different from those found in the constituent networks.

Using Network Reliability to Understand International Food Trade Dynamics

We study the diffusion of complex contagions on social networks in the presence of nodes that oppose the diffusion process. Unlike simple contagions, where a person acquires information or adopts a new ideology based on the influence of a single neighbor, the propagation of complex contagions requires multiple interactions with different neighbors. Our empirical results point out how network structure and opposing perspectives can alter the widespread adoption of social behaviors that can be modeled as complex contagions.

Effects of opposition on the diffusion of complex contagions in social networks: an empirical study

We describe the emerging field of simulation analytics in the context of social and behavioral modeling. Large-scale data-driven simulations are being constructed with the purpose of modeling social and behavioral phenomena. We discuss a distributed and relational perspective on agency that has implications for the use of simulation platforms for understanding these phenomena. We point to areas where new methods are needed and which show the potential of simulation analytics for addressing longstanding questions in sociology and distributed artificial intelligence.

Simulation Analytics for Social and Behavioral Modeling

Using a discrete dynamical system model for a networked social system, we consider the problem of learning a class of local interaction functions in such networks. Our focus is on learning local functions which are based on pairwise disjoint coalitions formed from the neighborhood of each node. Our work considers both active query and PAC learning models. We establish bounds on the number of queries needed to learn the local functions under both models. We also establish a complexity result regarding efficient consistent learners for such functions. Our experimental results on synthetic and real social networks demonstrate how the number of queries depends on the structure of the underlying network and number of coalitions.

/pdf/bounds-and-complexity-results-for-learning-coalition-based-iayigvxg8r.pdf

Madhav V. Marathe

Papers

Using Network Reliability to Understand International Food Trade Dynamics

Effects of opposition on the diffusion of complex contagions in social networks: an empirical study

Simulation Analytics for Social and Behavioral Modeling

Bounds and Complexity Results for Learning Coalition-Based Interaction Functions in Networked Social Systems

Budget constrained minimum cost connected medians