1,320 research outputs found
Hamiltonian Monte Carlo Acceleration Using Surrogate Functions with Random Bases
For big data analysis, high computational cost for Bayesian methods often
limits their applications in practice. In recent years, there have been many
attempts to improve computational efficiency of Bayesian inference. Here we
propose an efficient and scalable computational technique for a
state-of-the-art Markov Chain Monte Carlo (MCMC) methods, namely, Hamiltonian
Monte Carlo (HMC). The key idea is to explore and exploit the structure and
regularity in parameter space for the underlying probabilistic model to
construct an effective approximation of its geometric properties. To this end,
we build a surrogate function to approximate the target distribution using
properly chosen random bases and an efficient optimization process. The
resulting method provides a flexible, scalable, and efficient sampling
algorithm, which converges to the correct target distribution. We show that by
choosing the basis functions and optimization process differently, our method
can be related to other approaches for the construction of surrogate functions
such as generalized additive models or Gaussian process models. Experiments
based on simulated and real data show that our approach leads to substantially
more efficient sampling algorithms compared to existing state-of-the art
methods
Simulation Intelligence: Towards a New Generation of Scientific Methods
The original "Seven Motifs" set forth a roadmap of essential methods for the
field of scientific computing, where a motif is an algorithmic method that
captures a pattern of computation and data movement. We present the "Nine
Motifs of Simulation Intelligence", a roadmap for the development and
integration of the essential algorithms necessary for a merger of scientific
computing, scientific simulation, and artificial intelligence. We call this
merger simulation intelligence (SI), for short. We argue the motifs of
simulation intelligence are interconnected and interdependent, much like the
components within the layers of an operating system. Using this metaphor, we
explore the nature of each layer of the simulation intelligence operating
system stack (SI-stack) and the motifs therein: (1) Multi-physics and
multi-scale modeling; (2) Surrogate modeling and emulation; (3)
Simulation-based inference; (4) Causal modeling and inference; (5) Agent-based
modeling; (6) Probabilistic programming; (7) Differentiable programming; (8)
Open-ended optimization; (9) Machine programming. We believe coordinated
efforts between motifs offers immense opportunity to accelerate scientific
discovery, from solving inverse problems in synthetic biology and climate
science, to directing nuclear energy experiments and predicting emergent
behavior in socioeconomic settings. We elaborate on each layer of the SI-stack,
detailing the state-of-art methods, presenting examples to highlight challenges
and opportunities, and advocating for specific ways to advance the motifs and
the synergies from their combinations. Advancing and integrating these
technologies can enable a robust and efficient hypothesis-simulation-analysis
type of scientific method, which we introduce with several use-cases for
human-machine teaming and automated science
A hybrid swarm-based algorithm for single-objective optimization problems involving high-cost analyses
In many technical fields, single-objective optimization procedures in
continuous domains involve expensive numerical simulations. In this context, an
improvement of the Artificial Bee Colony (ABC) algorithm, called the Artificial
super-Bee enhanced Colony (AsBeC), is presented. AsBeC is designed to provide
fast convergence speed, high solution accuracy and robust performance over a
wide range of problems. It implements enhancements of the ABC structure and
hybridizations with interpolation strategies. The latter are inspired by the
quadratic trust region approach for local investigation and by an efficient
global optimizer for separable problems. Each modification and their combined
effects are studied with appropriate metrics on a numerical benchmark, which is
also used for comparing AsBeC with some effective ABC variants and other
derivative-free algorithms. In addition, the presented algorithm is validated
on two recent benchmarks adopted for competitions in international conferences.
Results show remarkable competitiveness and robustness for AsBeC.Comment: 19 pages, 4 figures, Springer Swarm Intelligenc
Trajectory-Based Off-Policy Deep Reinforcement Learning
Policy gradient methods are powerful reinforcement learning algorithms and
have been demonstrated to solve many complex tasks. However, these methods are
also data-inefficient, afflicted with high variance gradient estimates, and
frequently get stuck in local optima. This work addresses these weaknesses by
combining recent improvements in the reuse of off-policy data and exploration
in parameter space with deterministic behavioral policies. The resulting
objective is amenable to standard neural network optimization strategies like
stochastic gradient descent or stochastic gradient Hamiltonian Monte Carlo.
Incorporation of previous rollouts via importance sampling greatly improves
data-efficiency, whilst stochastic optimization schemes facilitate the escape
from local optima. We evaluate the proposed approach on a series of continuous
control benchmark tasks. The results show that the proposed algorithm is able
to successfully and reliably learn solutions using fewer system interactions
than standard policy gradient methods.Comment: Includes appendix. Accepted for ICML 201
Data-driven modelling of biological multi-scale processes
Biological processes involve a variety of spatial and temporal scales. A
holistic understanding of many biological processes therefore requires
multi-scale models which capture the relevant properties on all these scales.
In this manuscript we review mathematical modelling approaches used to describe
the individual spatial scales and how they are integrated into holistic models.
We discuss the relation between spatial and temporal scales and the implication
of that on multi-scale modelling. Based upon this overview over
state-of-the-art modelling approaches, we formulate key challenges in
mathematical and computational modelling of biological multi-scale and
multi-physics processes. In particular, we considered the availability of
analysis tools for multi-scale models and model-based multi-scale data
integration. We provide a compact review of methods for model-based data
integration and model-based hypothesis testing. Furthermore, novel approaches
and recent trends are discussed, including computation time reduction using
reduced order and surrogate models, which contribute to the solution of
inference problems. We conclude the manuscript by providing a few ideas for the
development of tailored multi-scale inference methods.Comment: This manuscript will appear in the Journal of Coupled Systems and
Multiscale Dynamics (American Scientific Publishers
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