This article presents an innovative research project (sponsored by the National Science Foundation, the American Iron and Steel Institute, and the American Institute of Steel Construction) where computationally elegant algorithms based on the integration of a novel connectionist computing model, mathematical optimization, and a massively parallel computer architecture are used to automate the complex process of engineering design. Adeli and his associates have been working on creating novel design theories and computational models with two broad objectives: (1) automation and (2) optimization (Adeli and Hung 1995; Adeli and Kamal 1993; Adeli and Zhang 1993; Adeli and Yeh 1989; Adeli and Balasubramanyam 1988a, 1998b; Paek and Adeli 1988; Adeli and Alrijleh 1987). Civil-engineering structures are typically one of a kind as opposed to manufacturing designs that are often mass produced. To create computational models for structural design automation, we have been exploring new computing paradigms. Two such paradigms are neurocomputing and parallel processing.

In this work we introduce PHOENICS, a probabilistic global optimization algorithm combining ideas from Bayesian optimization with concepts from Bayesian kernel density estimation. We propose an inexpensive acquisition function balancing the explorative and exploitative behavior of the algorithm. This acquisition function enables intuitive sampling strategies for an efficient parallel search of global minima. The performance of PHOENICS is assessed via an exhaustive benchmark study on a set of 15 discrete, quasi-discrete and continuous multidimensional functions. Unlike optimization methods based on Gaussian processes (GP) and random forests (RF), we show that PHOENICS is less sensitive to the nature of the co-domain, and outperforms GP and RF optimizations. We illustrate the performance of PHOENICS on the Oregonator, a difficult case-study describing a complex chemical reaction network. We demonstrate that only PHOENICS was able to reproduce qualitatively and quantitatively the target dynamic behavior of this nonlinear reaction dynamics. We recommend PHOENICS for rapid optimization of scalar, possibly non-convex, black-box unknown objective functions.

This system has been deployed since 2010. Dental school timetabling differs from other university course scheduling in that certain clinic sessions can be used by multiple courses at the same time, provided a limit on room capacity is satisfied. Starting from a constraint-programming solution using a web interface, we have moved to a mixed integer programming-based solver to deal with multiple objective functions, along with a dedicated Java application, which provides a rich user interface. Solutions for the years 2010, 2011, and 2012 have been used in the dental school, replacing a manual timetabling process, which could no longer cope with increasing student numbers and resulting resource bottlenecks. The use of the automated system allowed the dental school to increase the number of students enrolled to the maximum possible given the available resources.

What does it mean for you to do "y * dy/dx" and "y (dy/dx)2"? I mean, are you doing elementwise operations? Also could you report the magnitude on the plot of both "y" and "dy/dx"? My guess is that the norm of the gradient might be very small and thus y dy/dx 2 and you would basically be doing SGD. Also, I don't think you finetuned well SGD RMSprop and so on as they should also give excellent results on MNIST.

Just wondering if there are some typical optimization problems or specific challenges that are fundamental to machine learning, i.e. something many or most frameworks should be capable of solving? For example, I'd like to try optimizing the coefficients of an ANN, and would love to have some basic, fundamental input/output problems to solve.

Entropy Search (ES) and Predictive Entropy Search (PES) are popular and empirically successful Bayesian Optimization techniques. Both rely on a compelling information-theoretic motivation, and maximize the information gained about the $\arg\max$ of the unknown function; yet, both are plagued by the expensive computation for estimating entropies. We propose a new criterion, Max-value Entropy Search (MES), that instead uses the information about the maximum function value. We show relations of MES to other Bayesian optimization methods, and establish a regret bound. We observe that MES maintains or improves the good empirical performance of ES/PES, while tremendously lightening the computational burden. In particular, MES is much more robust to the number of samples used for computing the entropy, and hence more efficient for higher dimensional problems.

We study the sparse non-negative least squares (S-NNLS) problem. S-NNLS occurs naturally in a wide variety of applications where an unknown, non-negative quantity must be recovered from linear measurements. We present a unified framework for S-NNLS based on a rectified power exponential scale mixture prior on the sparse codes. We show that the proposed framework encompasses a large class of S-NNLS algorithms and provide a computationally efficient inference procedure based on multiplicative update rules. Such update rules are convenient for solving large sets of S-NNLS problems simultaneously, which is required in contexts like sparse non-negative matrix factorization (S-NMF). We provide theoretical justification for the proposed approach by showing that the local minima of the objective function being optimized are sparse and the S-NNLS algorithms presented are guaranteed to converge to a set of stationary points of the objective function. We then extend our framework to S-NMF, showing that our framework leads to many well known S-NMF algorithms under specific choices of prior and providing a guarantee that a popular subclass of the proposed algorithms converges to a set of stationary points of the objective function. Finally, we study the performance of the proposed approaches on synthetic and real-world data.

Maximum A posteriori Probability (MAP) inference in graphical models amounts to solving a graph-structured combinatorial optimization problem. Popular inference algorithms such as belief propagation (BP) and generalized belief propagation (GBP) are intimately related to linear programming (LP) relaxation within the Sherali-Adams hierarchy. Despite the popularity of these algorithms, it is well understood that the Sum-of-Squares (SOS) hierarchy based on semidefinite programming (SDP) can provide superior guarantees. Unfortunately, SOS relaxations for a graph with $n$ vertices require solving an SDP with $n^{\Theta(d)}$ variables where $d$ is the degree in the hierarchy. In practice, for $d\ge 4$, this approach does not scale beyond a few tens of variables. In this paper, we propose binary SDP relaxations for MAP inference using the SOS hierarchy with two innovations focused on computational efficiency. Firstly, in analogy to BP and its variants, we only introduce decision variables corresponding to contiguous regions in the graphical model. Secondly, we solve the resulting SDP using a non-convex Burer-Monteiro style method, and develop a sequential rounding procedure. We demonstrate that the resulting algorithm can solve problems with tens of thousands of variables within minutes, and outperforms BP and GBP on practical problems such as image denoising and Ising spin glasses. Finally, for specific graph types, we establish a sufficient condition for the tightness of the proposed partial SOS relaxation.

Computing partition function is the most important statistical inference task arising in applications of Graphical Models (GM). Since it is computationally intractable, approximate methods have been used in practice, where mean-field (MF) and belief propagation (BP) are arguably the most popular and successful approaches of a variational type. In this paper, we propose two new variational schemes, coined Gauged-MF (G-MF) and Gauged-BP (G-BP), improving MF and BP, respectively. Both provide lower bounds for the partition function by utilizing the so-called gauge transformation which modifies factors of GM while keeping the partition function invariant. Moreover, we prove that both G-MF and G-BP are exact for GMs with a single loop of a special structure, even though the bare MF and BP perform badly in this case. Our extensive experiments indeed confirm that the proposed algorithms outperform and generalize MF and BP.

It is well known that, for a linear program (LP) with constraint matrix $\mathbf{A}\in\mathbb{R}^{m\times n}$, the Alternating Direction Method of Multiplier converges globally and linearly at a rate $O((\|\mathbf{A}\|_F^2+mn)\log(1/\epsilon))$. However, such a rate is related to the problem dimension and the algorithm exhibits a slow and fluctuating ``tail convergence'' in practice. In this paper, we propose a new variable splitting method of LP and prove that our method has a convergence rate of $O(\|\mathbf{A}\|^2\log(1/\epsilon))$. The proof is based on simultaneously estimating the distance from a pair of primal dual iterates to the optimal primal and dual solution set by certain residuals. In practice, we result in a new first-order LP solver that can exploit both the sparsity and the specific structure of matrix $\mathbf{A}$ and a significant speedup for important problems such as basis pursuit, inverse covariance matrix estimation, L1 SVM and nonnegative matrix factorization problem compared with current fastest LP solvers.