The ability of simple potential functions to reproduce accurately the density of liquid water from Ϫ37 to 100°C at 1 to 10 000 atm has been further explored. The result is the five-site TIP5P model, which yields significantly improved results; the average error in the density over the 100°t emperature range from Ϫ37.5 to 62.5°C at 1 atm is only 0.006 g cm Ϫ3. Classical Monte Carlo statistical mechanics calculations have been performed to optimize the parameters, especially the position of the negative charges along the lone-pair directions. Initial calculations with 216 molecules in the NPT ensemble at 1 atm focused on finding a model that reproduced the shape of the liquid density curve as a function of temperature. Calculations performed for 512 molecules with the final TIP5P model demonstrate that the density maximum near 4°C at 1 atm is reproduced, while high-quality structural and thermodynamic results are maintained. Attainment of high precision for the low-temperature runs required sampling for more than 1 billion Monte Carlo configurations. In addition, the dielectric constant was computed from the response to an applied electric field; the result is 81.5Ϯ1.5 at 25°C and the experimental curve is mirrored from 0-100°C at 1 atm. The TIP5P model is also found to perform well as a function of pressure; the density of liquid water at 25°C is reproduced with an average error of ϳ2% over the range from 1 to 10 000 atm, and the shift of the temperature of maximum density to lower temperature with increasing pressure is also obtained.

A large body of work has been devoted to defining and identifying clusters or communities in social and information networks, i.e., in graphs in which the nodes represent underlying social entities and the edges represent some sort of interaction between pairs of nodes. Most such research begins with the premise that a community or a cluster should be thought of as a set of nodes that has more and/or better connections between its members than to the remainder of the network. In this paper, we explore from a novel perspective several questions related to identifying meaningful communities in large social and information networks, and we come to several striking conclusions.Rather than defining a procedure to extract sets of nodes from a graph and then attempt to interpret these sets as a "real" communities, we employ approximation algorithms for the graph partitioning problem to characterize as a function of size the statistical and structural properties of partitions of graphs that could plausibly be interpreted as communities. In particular, we define the network community profile plot, which characterizes the "best" possible community-according to the conductance measure-over a wide range of size scales. We study over 100 large real-world networks, ranging from traditional and on-line social networks, to technological and information networks and web graphs, and ranging in size from thousands up to tens of millions of nodes.Our results suggest a significantly more refined picture of community structure in large networks than has been appreciated previously. Our observations agree with previous work on small networks, but we show that large networks have a very different structure. In particular, we observe tight communities that are barely connected to the rest of the network at very small size scales (up to ≈ 100 nodes); and communities of size scale beyond ≈ 100 nodes gradually "blend into" the expanderlike core of the network and thus become less "community-like," with a roughly inverse relationship between community size and optimal community quality. This observation agrees well with the so-called Dunbar number which gives a limit to the size of a well-functioning community.However, this behavior is not explained, even at a qualitative level, by any of the commonly-used network generation models. Moreover, it is exactly the opposite of what one would expect based on intuition from expander graphs, low-dimensional or manifold-like graphs, and from small social networks that have served as testbeds of community detection algorithms. The relatively gradual increase of the network community profile plot as a function of increasing community size depends in a subtle manner on the way in which local clustering information is propagated from smaller to larger size scales in the network. We have found that a generative graph model, in which new edges are added via an iterative "forest fire" burning process, is able to produce graphs exhibiting a network community profile plot similar to what we observe i...

No abstract

A large body of work has been devoted to identifying community structure in networks. A community is often though of as a set of nodes that has more connections between its members than to the remainder of the network. In this paper, we characterize as a function of size the statistical and structural properties of such sets of nodes. We define the network community profile plot, which characterizes the "best" possible community-according to the conductance measure-over a wide range of size scales, and we study over 70 large sparse real-world networks taken from a wide range of application domains. Our results suggest a significantly more refined picture of community structure in large real-world networks than has been appreciated previously.Our most striking finding is that in nearly every network dataset we examined, we observe tight but almost trivial communities at very small scales, and at larger size scales, the best possible communities gradually "blend in" with the rest of the network and thus become less "community-like." This behavior is not explained, even at a qualitative level, by any of the commonly-used network generation models. Moreover, this behavior is exactly the opposite of what one would expect based on experience with and intuition from expander graphs, from graphs that are well-embeddable in a low-dimensional structure, and from small social networks that have served as testbeds of community detection algorithms. We have found, however, that a generative model, in which new edges are added via an iterative "forest fire" burning process, is able to produce graphs exhibiting a network community structure similar to our observations.

Detecting clusters or communities in large real-world graphs such as large social or information networks is a problem of considerable interest. In practice, one typically chooses an objective function that captures the intuition of a network cluster as set of nodes with better internal connectivity than external connectivity, and then one applies approximation algorithms or heuristics to extract sets of nodes that are related to the objective function and that "look like" good communities for the application of interest.In this paper, we explore a range of network community detection methods in order to compare them and to understand their relative performance and the systematic biases in the clusters they identify. We evaluate several common objective functions that are used to formalize the notion of a network community, and we examine several different classes of approximation algorithms that aim to optimize such objective functions. In addition, rather than simply fixing an objective and asking for an approximation to the best cluster of any size, we consider a size-resolved version of the optimization problem. Considering community quality as a function of its size provides a much finer lens with which to examine community detection algorithms, since objective functions and approximation algorithms often have non-obvious size-dependent behavior.