Incremental and Modular Context-sensitive Analysis

Context-sensitive global analysis of large code bases can be expensive, which can make its use impractical during software development. However, there are many situations in which modifications are small and isolated within a few components, and it is desirable to reuse as much as possible previous analysis results. This has been achieved to date through incremental global analysis fixpoint algorithms that achieve cost reductions at fine levels of granularity, such as changes in program lines. However, these fine-grained techniques are not directly applicable to modular programs, nor are they designed to take advantage of modular structures. This paper describes, implements, and evaluates an algorithm that performs efficient context-sensitive analysis incrementally on modular partitions of programs. The experimental results show that the proposed modular algorithm shows significant improvements, in both time and memory consumption, when compared to existing non-modular, fine-grain incremental analysis techniques. Furthermore, thanks to the proposed inter-modular propagation of analysis information, our algorithm also outperforms traditional modular analysis even when analyzing from scratch.Comment: 56 pages, 27 figures. To be published in Theory and Practice of Logic Programming. v3 corresponds to the extended version of the ICLP2018 Technical Communication. v4 is the revised version submitted to Theory and Practice of Logic Programming. v5 (this one) is the final author version to be published in TPL

Dynamic Construction of Stimulus Values in the Ventromedial Prefrontal Cortex

Signals representing the value assigned to stimuli at the time of choice have been repeatedly observed in ventromedial prefrontal cortex (vmPFC). Yet it remains unknown how these value representations are computed from sensory and memory representations in more posterior brain regions. We used electroencephalography (EEG) while subjects evaluated appetitive and aversive food items to study how event-related responses modulated by stimulus value evolve over time. We found that value-related activity shifted from posterior to anterior, and from parietal to central to frontal sensors, across three major time windows after stimulus onset: 150–250 ms, 400–550 ms, and 700–800 ms. Exploratory localization of the EEG signal revealed a shifting network of activity moving from sensory and memory structures to areas associated with value coding, with stimulus value activity localized to vmPFC only from 400 ms onwards. Consistent with these results, functional connectivity analyses also showed a causal flow of information from temporal cortex to vmPFC. Thus, although value signals are present as early as 150 ms after stimulus onset, the value signals in vmPFC appear relatively late in the choice process, and seem to reflect the integration of incoming information from sensory and memory related regions

Faster Geometric Algorithms via Dynamic Determinant Computation

The computation of determinants or their signs is the core procedure in many important geometric algorithms, such as convex hull, volume and point location. As the dimension of the computation space grows, a higher percentage of the total computation time is consumed by these computations. In this paper we study the sequences of determinants that appear in geometric algorithms. The computation of a single determinant is accelerated by using the information from the previous computations in that sequence. We propose two dynamic determinant algorithms with quadratic arithmetic complexity when employed in convex hull and volume computations, and with linear arithmetic complexity when used in point location problems. We implement the proposed algorithms and perform an extensive experimental analysis. On one hand, our analysis serves as a performance study of state-of-the-art determinant algorithms and implementations. On the other hand, we demonstrate the supremacy of our methods over state-of-the-art implementations of determinant and geometric algorithms. Our experimental results include a 20 and 78 times speed-up in volume and point location computations in dimension 6 and 11 respectively.Comment: 29 pages, 8 figures, 3 table

Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations

In order to reliably predict and understand the breathing behavior of highly flexible metal–organic frameworks from thermodynamic considerations, an accurate estimation of the free energy difference between their different metastable states is a prerequisite. Herein, a variety of free energy estimation methods are thoroughly tested for their ability to construct the free energy profile as a function of the unit cell volume of MIL-53(Al). The methods comprise free energy perturbation, thermodynamic integration, umbrella sampling, metadynamics, and variationally enhanced sampling. A series of molecular dynamics simulations have been performed in the frame of each of the five methods to describe structural transformations in flexible materials with the volume as the collective variable, which offers a unique opportunity to assess their computational efficiency. Subsequently, the most efficient method, umbrella sampling, is used to construct an accurate free energy profile at different temperatures for MIL-53(Al) from first principles at the PBE+D3(BJ) level of theory. This study yields insight into the importance of the different aspects such as entropy contributions and anharmonic contributions on the resulting free energy profile. As such, this thorough study provides unparalleled insight in the thermodynamics of the large structural deformations of flexible materials

A Bayesian approach to constrained single- and multi-objective optimization

This article addresses the problem of derivative-free (single- or multi-objective) optimization subject to multiple inequality constraints. Both the objective and constraint functions are assumed to be smooth, non-linear and expensive to evaluate. As a consequence, the number of evaluations that can be used to carry out the optimization is very limited, as in complex industrial design optimization problems. The method we propose to overcome this difficulty has its roots in both the Bayesian and the multi-objective optimization literatures. More specifically, an extended domination rule is used to handle objectives and constraints in a unified way, and a corresponding expected hyper-volume improvement sampling criterion is proposed. This new criterion is naturally adapted to the search of a feasible point when none is available, and reduces to existing Bayesian sampling criteria---the classical Expected Improvement (EI) criterion and some of its constrained/multi-objective extensions---as soon as at least one feasible point is available. The calculation and optimization of the criterion are performed using Sequential Monte Carlo techniques. In particular, an algorithm similar to the subset simulation method, which is well known in the field of structural reliability, is used to estimate the criterion. The method, which we call BMOO (for Bayesian Multi-Objective Optimization), is compared to state-of-the-art algorithms for single- and multi-objective constrained optimization