Hao Wang

C. Moussa, H. Wang, M. Araya-Polo et al.

Quantum and quantum-inspired machine learning has emerged as a promising and challenging research field due to the increased popularity of quantum computing, especially with near-term devices. Theoretical contributions point toward generative modeling as a promising direction to realize the first examples of real-world quantum advantages from these technologies. A few empirical studies also demonstrate such potential, especially when considering quantum-inspired models based on tensor networks. In this work, we apply tensor-network-based generative models to the problem of molecular discovery. In our approach, we utilize two small molecular datasets: a subset of $4989$ molecules from the QM9 dataset and a small in-house dataset of $516$ validated antioxidants from TotalEnergies. We compare several tensor network models against a generative adversarial network using different sample-based metrics, which reflect their learning performances on each task, and multiobjective performances using $3$ relevant molecular metrics per task. We also combined the output of the models and demonstrate empirically that such a combination can be beneficial, advocating for the unification of classical and quantum(-inspired) generative learning.

Jiajie Fan, Laure Vuaille, Hao Wang et al.

Generative Engineering Design approaches driven by Deep Generative Models (DGM) have been proposed to facilitate industrial engineering processes. In such processes, designs often come in the form of images, such as blueprints, engineering drawings, and CAD models depending on the level of detail. DGMs have been successfully employed for synthesis of natural images, e.g., displaying animals, human faces and landscapes. However, industrial design images are fundamentally different from natural scenes in that they contain rich structural patterns and long-range dependencies, which are challenging for convolution-based DGMs to generate. Moreover, DGM-driven generation process is typically triggered based on random noisy inputs, which outputs unpredictable samples and thus cannot perform an efficient industrial design exploration. We tackle these challenges by proposing a novel model Self-Attention Adversarial Latent Autoencoder (SA-ALAE), which allows generating feasible design images of complex engineering parts. With SA-ALAE, users can not only explore novel variants of an existing design, but also control the generation process by operating in latent space. The potential of SA-ALAE is shown by generating engineering blueprints in a real automotive design task.

Wenhao Shen, Wanqi Yin, Xiaofeng Yang et al.

Human mesh recovery (HMR) from a single image is inherently ill-posed due to depth ambiguity and occlusions. Probabilistic methods have tried to solve this by generating numerous plausible 3D human mesh predictions, but they often exhibit misalignment with 2D image observations and weak robustness to in-the-wild images. To address these issues, we propose ADHMR, a framework that Aligns a Diffusion-based HMR model in a preference optimization manner. First, we train a human mesh prediction assessment model, HMR-Scorer, capable of evaluating predictions even for in-the-wild images without 3D annotations. We then use HMR-Scorer to create a preference dataset, where each input image has a pair of winner and loser mesh predictions. This dataset is used to finetune the base model using direct preference optimization. Moreover, HMR-Scorer also helps improve existing HMR models by data cleaning, even with fewer training samples. Extensive experiments show that ADHMR outperforms current state-of-the-art methods. Code is available at: https://github.com/shenwenhao01/ADHMR.

Hao Wang, Xiangyu Yang, Yichen Zhu

This paper presents a novel hybrid algorithm for minimizing the sum of a continuously differentiable loss function and a nonsmooth, possibly nonconvex, sparse regularization function. The proposed method alternates between solving a reweighted $\ell_1$-regularized subproblem and performing an inexact subspace Newton step. The reweighted $\ell_1$-subproblem allows for efficient closed-form solutions via the soft-thresholding operator, avoiding the computational overhead of proximity operator calculations. As the algorithm approaches an optimal solution, it maintains a stable support set, ensuring that nonzero components stay uniformly bounded away from zero. It then switches to a perturbed regularized Newton method, further accelerating the convergence. We prove global convergence to a critical point and, under suitable conditions, demonstrate that the algorithm exhibits local linear and quadratic convergence rates. Numerical experiments show that our algorithm outperforms existing methods in both efficiency and solution quality across various model prediction problems.

Honghao Fu, Junlong Ren, Qi Chai et al.

Large language models (LLMs) have shown significant promise in embodied decision-making tasks within virtual open-world environments. Nonetheless, their performance is hindered by the absence of domain-specific knowledge. Methods that finetune on large-scale domain-specific data entail prohibitive development costs. This paper introduces VistaWise, a cost-effective agent framework that integrates cross-modal domain knowledge and finetunes a dedicated object detection model for visual analysis. It reduces the requirement for domain-specific training data from millions of samples to a few hundred. VistaWise integrates visual information and textual dependencies into a cross-modal knowledge graph (KG), enabling a comprehensive and accurate understanding of multimodal environments. We also equip the agent with a retrieval-based pooling strategy to extract task-related information from the KG, and a desktop-level skill library to support direct operation of the Minecraft desktop client via mouse and keyboard inputs. Experimental results demonstrate that VistaWise achieves state-of-the-art performance across various open-world tasks, highlighting its effectiveness in reducing development costs while enhancing agent performance.

Shuaiqun Pan, Diederick Vermetten, Manuel López-Ibáñez et al.

Surrogate models are frequently employed as efficient substitutes for the costly execution of real-world processes. However, constructing a high-quality surrogate model often demands extensive data acquisition. A solution to this issue is to transfer pre-trained surrogate models for new tasks, provided that certain invariances exist between tasks. This study focuses on transferring non-differentiable surrogate models (e.g., random forests) from a source function to a target function, where we assume their domains are related by an unknown affine transformation, using only a limited amount of transfer data points evaluated on the target. Previous research attempts to tackle this challenge for differentiable models, e.g., Gaussian process regression, which minimizes the empirical loss on the transfer data by tuning the affine transformations. In this paper, we extend the previous work to the random forest and assess its effectiveness on a widely-used artificial problem set - Black-Box Optimization Benchmark (BBOB) testbed, and on four real-world transfer learning problems. The results highlight the significant practical advantages of the proposed method, particularly in reducing both the data requirements and computational costs of training surrogate models for complex real-world scenarios.

Shuaiqun Pan, Diederick Vermetten, Manuel López-Ibáñez et al.

Surrogate models provide efficient alternatives to computationally demanding real world processes but often require large datasets for effective training. A promising solution to this limitation is the transfer of pre-trained surrogate models to new tasks. Previous studies have investigated the transfer of differentiable and non-differentiable surrogate models, typically assuming an affine transformation between the source and target functions. This paper extends previous research by addressing a broader range of transformations, including linear and nonlinear variations. Specifically, we consider the combination of an unknown input warping, such as one modeled by the beta cumulative distribution function, with an unspecified affine transformation. Our approach achieves transfer learning by employing a limited number of data points from the target task to optimize these transformations, minimizing empirical loss on the transfer dataset. We validate the proposed method on the widely used Black-Box Optimization Benchmark (BBOB) testbed and a real-world transfer learning task from the automobile industry. The results underscore the significant advantages of the approach, revealing that the transferred surrogate significantly outperforms both the original surrogate and the one built from scratch using the transfer dataset, particularly in data-scarce scenarios.

Hengyi Wang, Shiwei Tan, Hao Wang

Vision transformers (ViTs) have emerged as a significant area of focus, particularly for their capacity to be jointly trained with large language models and to serve as robust vision foundation models. Yet, the development of trustworthy explanation methods for ViTs has lagged, particularly in the context of post-hoc interpretations of ViT predictions. Existing sub-image selection approaches, such as feature-attribution and conceptual models, fall short in this regard. This paper proposes five desiderata for explaining ViTs -- faithfulness, stability, sparsity, multi-level structure, and parsimony -- and demonstrates the inadequacy of current methods in meeting these criteria comprehensively. We introduce a variational Bayesian explanation framework, dubbed ProbAbilistic Concept Explainers (PACE), which models the distributions of patch embeddings to provide trustworthy post-hoc conceptual explanations. Our qualitative analysis reveals the distributions of patch-level concepts, elucidating the effectiveness of ViTs by modeling the joint distribution of patch embeddings and ViT's predictions. Moreover, these patch-level explanations bridge the gap between image-level and dataset-level explanations, thus completing the multi-level structure of PACE. Through extensive experiments on both synthetic and real-world datasets, we demonstrate that PACE surpasses state-of-the-art methods in terms of the defined desiderata.

Wentian Wang, Sarthak Jain, Paul Kantor et al.

We propose MMLU-SR, a novel dataset designed to measure the true comprehension abilities of Large Language Models (LLMs) by challenging their performance in question-answering tasks with modified terms. We reasoned that an agent that "truly" understands a concept can still evaluate it when key terms are replaced by suitably defined alternate terms, and sought to differentiate such comprehension from mere text replacement. In our study, we modified standardized test questions by replacing a key term with a dummy word along with its definition. The key term could be in the context of questions, answers, or both questions and answers. Notwithstanding the high scores achieved by recent popular LLMs on the MMLU leaderboard, we found a substantial reduction in model performance after such replacement, suggesting poor comprehension. This new benchmark provides a rigorous benchmark for testing true model comprehension, and poses a challenge to the broader scientific community.

Furong Ye, Carola Doerr, Hao Wang et al.

Finding the best configuration of algorithms' hyperparameters for a given optimization problem is an important task in evolutionary computation. We compare in this work the results of four different hyperparameter tuning approaches for a family of genetic algorithms on 25 diverse pseudo-Boolean optimization problems. More precisely, we compare previously obtained results from a grid search with those obtained from three automated configuration techniques: iterated racing, mixed-integer parallel efficient global optimization, and mixed-integer evolutionary strategies. Using two different cost metrics, expected running time and the area under the empirical cumulative distribution function curve, we find that in several cases the best configurations with respect to expected running time are obtained when using the area under the empirical cumulative distribution function curve as the cost metric during the configuration process. Our results suggest that even when interested in expected running time performance, it might be preferable to use anytime performance measures for the configuration task. We also observe that tuning for expected running time is much more sensitive with respect to the budget that is allocated to the target algorithms.

Tong Zhang, Yong Liu, Peixiang Zhong et al.

The chit-chat-based conversational recommendation systems (CRS) provide item recommendations to users through natural language interactions. To better understand user's intentions, external knowledge graphs (KG) have been introduced into chit-chat-based CRS. However, existing chit-chat-based CRS usually generate repetitive item recommendations, and they cannot properly infuse knowledge from KG into CRS to generate informative responses. To remedy these issues, we first reformulate the conversational recommendation task to highlight that the recommended items should be new and possibly interested by users. Then, we propose the Knowledge-Enriched Conversational Recommendation System (KECRS). Specifically, we develop the Bag-of-Entity (BOE) loss and the infusion loss to better integrate KG with CRS for generating more diverse and informative responses. BOE loss provides an additional supervision signal to guide CRS to learn from both human-written utterances and KG. Infusion loss bridges the gap between the word embeddings and entity embeddings by minimizing distances of the same words in these two embeddings. Moreover, we facilitate our study by constructing a high-quality KG, \ie The Movie Domain Knowledge Graph (TMDKG). Experimental results on a large-scale dataset demonstrate that KECRS outperforms state-of-the-art chit-chat-based CRS, in terms of both recommendation accuracy and response generation quality.

Diederick Vermetten, Anna V. Kononova, Fabio Caraffini et al.

Structural Bias (SB) is an important type of algorithmic deficiency within iterative optimisation heuristics. However, methods for detecting structural bias have not yet fully matured, and recent studies have uncovered many interesting questions. One of these is the question of how structural bias can be related to anisotropy. Intuitively, an algorithm that is not isotropic would be considered structurally biased. However, there have been cases where algorithms appear to only show SB in some dimensions. As such, we investigate whether these algorithms actually exhibit anisotropy, and how this impacts the detection of SB. We find that anisotropy is very rare, and even in cases where it is present, there are clear tests for SB which do not rely on any assumptions of isotropy, so we can safely expand the suite of SB tests to encompass these kinds of deficiencies not found by the original tests. We propose several additional testing procedures for SB detection and aim to motivate further research into the creation of a robust portfolio of tests. This is crucial since no single test will be able to work effectively with all types of SB we identify.

Jacob de Nobel, Diederick Vermetten, Hao Wang et al.

Introducing new algorithmic ideas is a key part of the continuous improvement of existing optimization algorithms. However, when introducing a new component into an existing algorithm, assessing its potential benefits is a challenging task. Often, the component is added to a default implementation of the underlying algorithm and compared against a limited set of other variants. This assessment ignores any potential interplay with other algorithmic ideas that share the same base algorithm, which is critical in understanding the exact contributions being made. We introduce a more extensive procedure, which uses hyperparameter tuning as a means of assessing the benefits of new algorithmic components. This allows for a more robust analysis by not only focusing on the impact on performance, but also by investigating how this performance is achieved. We implement our suggestion in the context of the Modular CMA-ES framework, which was redesigned and extended to include some new modules and several new options for existing modules, mostly focused on the step-size adaptation method. Our analysis highlights the differences between these new modules, and identifies the situations in which they have the largest contribution.

Carola Doerr, Furong Ye, Naama Horesh et al.

Automated benchmarking environments aim to support researchers in understanding how different algorithms perform on different types of optimization problems. Such comparisons provide insights into the strengths and weaknesses of different approaches, which can be leveraged into designing new algorithms and into the automation of algorithm selection and configuration. With the ultimate goal to create a meaningful benchmark set for iterative optimization heuristics, we have recently released IOHprofiler, a software built to create detailed performance comparisons between iterative optimization heuristics. With this present work we demonstrate that IOHprofiler provides a suitable environment for automated benchmarking. We compile and assess a selection of 23 discrete optimization problems that subscribe to different types of fitness landscapes. For each selected problem we compare performances of twelve different heuristics, which are as of now available as baseline algorithms in IOHprofiler. We also provide a new module for IOHprofiler which extents the fixed-target and fixed-budget results for the individual problems by ECDF results, which allows one to derive aggregated performance statistics for groups of problems.

Carola Doerr, Hao Wang, Furong Ye et al.

IOHprofiler is a new tool for analyzing and comparing iterative optimization heuristics. Given as input algorithms and problems written in C or Python, it provides as output a statistical evaluation of the algorithms' performance by means of the distribution on the fixed-target running time and the fixed-budget function values. In addition, IOHprofiler also allows to track the evolution of algorithm parameters, making our tool particularly useful for the analysis, comparison, and design of (self-)adaptive algorithms. IOHprofiler is a ready-to-use software. It consists of two parts: an experimental part, which generates the running time data, and a post-processing part, which produces the summarizing comparisons and statistical evaluations. The experimental part is build on the COCO software, which has been adjusted to cope with optimization problems that are formulated as functions $f:\mathcal{S}^n \to \R$ with $\mathcal{S}$ being a discrete alphabet of integers. The post-processing part is our own work. It can be used as a stand-alone tool for the evaluation of running time data of arbitrary benchmark problems. It accepts as input files not only the output files of IOHprofiler, but also original COCO data files. The post-processing tool is designed for an interactive evaluation, allowing the user to chose the ranges and the precision of the displayed data according to his/her needs. IOHprofiler is available on GitHub at \url{https://github.com/IOHprofiler}.

Carola Doerr, Furong Ye, Sander van Rijn et al.

Theoretical and empirical research on evolutionary computation methods complement each other by providing two fundamentally different approaches towards a better understanding of black-box optimization heuristics. In discrete optimization, both streams developed rather independently of each other, but we observe today an increasing interest in reconciling these two sub-branches. In continuous optimization, the COCO (COmparing Continuous Optimisers) benchmarking suite has established itself as an important platform that theoreticians and practitioners use to exchange research ideas and questions. No widely accepted equivalent exists in the research domain of discrete black-box optimization. Marking an important step towards filling this gap, we adjust the COCO software to pseudo-Boolean optimization problems, and obtain from this a benchmarking environment that allows a fine-grained empirical analysis of discrete black-box heuristics. In this documentation we demonstrate how this test bed can be used to profile the performance of evolutionary algorithms. More concretely, we study the optimization behavior of several $(1+λ)$ EA variants on the two benchmark problems OneMax and LeadingOnes. This comparison motivates a refined analysis for the optimization time of the $(1+λ)$ EA on LeadingOnes.