/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

Consider a network where nodes represent processors and edges represent bidirectional communication links. The processor at a node v can be upgraded at an expense of cost(v). Such an upgrade reduces the delay of each link emanating from v by a fixed factor x, where 0 < x < 1. The goal is to find a minimum cost set of nodes to be upgraded so that the resulting network has a spanning tree in which edge is of delay at most a given value {delta}. The authors provide both hardness and approximation results for the problem. They show that the problem is NP-hard and cannot be approximated within any factor {beta} < ln n, unless NP {improper_subset} DTIME(n{sup log log n}), where n is the number of nodes in the network. They then present the first polynomial time approximation algorithms for the problem. For the general case, the approximation algorithm comes within a factor of 2 ln n of the minimum upgrading cost. When the cost of upgrading each node is 1, they present an approximation algorithm with a performance guarantee of 4(2 + ln {Delta}), where {Delta} is the maximum node degree. Finally, they present a polynomial time algorithm for the class of treewidth-bounded graphs.

Node weighted network upgrade problems

We consider the simultaneous propagation of two contagions over a social network. We assume a threshold model for the propagation of the two contagions and use the formal framework of discrete dynamical systems. In particular, we study an optimization problem where the goal is to minimize the total number of infected nodes subject to a budget constraint on the total number of nodes that can be vaccinated. While this problem has been considered in the literature for a single contagion, our work considers the simultaneous propagation of two contagions. Since the optimization problem is NP-hard, we develop a heuristic based on a generalization of the set cover problem. Using experiments on three real-world networks, we compare the performance of the heuristic with some baseline methods.

Blocking the Propagation of Two Simultaneous Contagions over Networks.

https://doi.org/10.1016/j.dib.2023.109209

A synthetic population of Sweden: datasets of agents, households, and activity-travel patterns

In (Istrate et al. SODA 2001) we advocated the investigation of robustness of results in the theory of learning in games under adversarial scheduling models. We provide evidence that such an analysis is feasible and can lead to nontrivial results by investigating, in an adversarial scheduling setting, Peyton Young's model of diffusion of norms . In particular, our main result incorporates contagion into Peyton Young's model.

Adversarial scheduling analysis of Game-Theoretic Models of Norm Diffusion

Residential consumers have become active participants in the power distribution network after being equipped with residential EV charging provisions. This creates a challenge for the network operator tasked with dispatching electric power to the residential consumers through the existing distribution network infrastructure in a reliable manner. In this paper, we address the problem of scheduling residential EV charging for multiple consumers while maintaining network reliability. An additional challenge is the restricted exchange of information: where the consumers do not have access to network information and the network operator does not have access to consumer load parameters. We propose a distributed framework which generates an optimal EV charging schedule for individual residential consumers based on their preferences and iteratively updates it until the network reliability constraints set by the operator are satisfied. We validate the proposed approach for different EV adoption levels in a synthetically created digital twin of an actual power distribution network. The results demonstrate that the new approach can achieve a higher level of network reliability compared to the case where residential consumers charge EVs based solely on their individual preferences, thus providing a solution for the existing grid to keep up with increased adoption rates without significant investments in increasing grid capacity.

/pdf/a-reliability-aware-distributed-framework-to-schedule-1qwal8gi.pdf

Madhav V. Marathe

Papers

Node weighted network upgrade problems

Blocking the Propagation of Two Simultaneous Contagions over Networks.

A synthetic population of Sweden: datasets of agents, households, and activity-travel patterns

Adversarial scheduling analysis of Game-Theoretic Models of Norm Diffusion

A Reliability-aware Distributed Framework to Schedule Residential Charging of Electric Vehicles