Current causal discovery approaches require restrictive model assumptions or assume access to interventional data to ensure structure identifiability. These assumptions often do not hold in real-world applications leading to a loss of guarantees and poor accuracy in practice. Recent work has shown that, in the bivariate case, Bayesian model selection can greatly improve accuracy by exchanging restrictive modelling for more flexible assumptions, at the cost of a small probability of error. We extend the Bayesian model selection approach to the important multivariate setting by making the large discrete selection problem scalable through a continuous relaxation. We demonstrate how for our choice of Bayesian non-parametric model, the Causal Gaussian Process Conditional Density Estimator (CGP-CDE), an adjacency matrix can be constructed from the model hyperparameters. This adjacency matrix is then optimised using the marginal likelihood and an acyclicity regulariser, outputting the maximum a posteriori causal graph. We demonstrate the competitiveness of our approach on both synthetic and real-world datasets, showing it is possible to perform multivariate causal discovery without infeasible assumptions using Bayesian model selection.
Gender bias in artificial intelligence has become an important issue, particularly in the context of language models used in communication-oriented applications. This study examines the extent to which Large Language Models (LLMs) exhibit gender bias in pronoun selection in occupational contexts. The analysis evaluates the models GPT-4, GPT-4o, PaLM 2 Text Bison and Gemini 1.0 Pro using a self-generated dataset. The jobs considered include a range of occupations, from those with a significant male presence to those with a notable female concentration, as well as jobs with a relatively equal gender distribution. Three different sentence processing methods were used to assess potential gender bias: masked tokens, unmasked sentences, and sentence completion. In addition, the LLMs suggested names of individuals in specific occupations, which were then examined for gender distribution. The results show a positive correlation between the models' pronoun choices and the gender distribution present in U.S. labor force data. Female pronouns were more often associated with female-dominated occupations, while male pronouns were more often associated with male-dominated occupations. Sentence completion showed the strongest correlation with actual gender distribution, while name generation resulted in a more balanced 'politically correct' gender distribution, albeit with notable variations in predominantly male or female occupations. Overall, the prompting method had a greater impact on gender distribution than the model selection itself, highlighting the complexity of addressing gender bias in LLMs. The findings highlight the importance of prompting in gender mapping.
Generative artificial intelligence is now a widely used tool in molecular science. Despite the popularity of probabilistic generative models, numerical experiments benchmarking their performance on molecular data are lacking. In this work, we introduce and explain several classes of generative models, broadly sorted into two categories: flow-based models and diffusion models. We select three representative models: Neural Spline Flows, Conditional Flow Matching, and Denoising Diffusion Probabilistic Models, and examine their accuracy, computational cost, and generation speed across datasets with tunable dimensionality, complexity, and modal asymmetry. Our findings are varied, with no one framework being the best for all purposes. In a nutshell, (i) Neural Spline Flows do best at capturing mode asymmetry present in low-dimensional data, (ii) Conditional Flow Matching outperforms other models for high-dimensional data with low complexity, and (iii) Denoising Diffusion Probabilistic Models appears the best for low-dimensional data with high complexity. Our datasets include a Gaussian mixture model and the dihedral torsion angle distribution of the Aib\textsubscript{9} peptide, generated via a molecular dynamics simulation. We hope our taxonomy of probabilistic generative frameworks and numerical results may guide model selection for a wide range of molecular tasks.
Automatically and rapidly understanding Earth's surface is fundamental to our grasp of the living environment and informed decision-making. This underscores the need for a unified system with comprehensive capabilities in analyzing Earth's surface to address a wide range of human needs. The emergence of multimodal large language models (MLLMs) has great potential in boosting the efficiency and convenience of intelligent Earth observation. These models can engage in human-like conversations, serve as unified platforms for understanding images, follow diverse instructions, and provide insightful feedbacks. In this study, we introduce LHRS-Bot-Nova, an MLLM specialized in understanding remote sensing (RS) images, designed to expertly perform a wide range of RS understanding tasks aligned with human instructions. LHRS-Bot-Nova features an enhanced vision encoder and a novel bridge layer, enabling efficient visual compression and better language-vision alignment. To further enhance RS-oriented vision-language alignment, we propose a large-scale RS image-caption dataset, generated through feature-guided image recaptioning. Additionally, we introduce an instruction dataset specifically designed to improve spatial recognition abilities. Extensive experiments demonstrate superior performance of LHRS-Bot-Nova across various RS image understanding tasks. We also evaluate different MLLM performances in complex RS perception and instruction following using a complicated multi-choice question evaluation benchmark, providing a reliable guide for future model selection and improvement. Data, code, and models will be available at https://github.com/NJU-LHRS/LHRS-Bot.
In standard RL, a learner attempts to learn an optimal policy for a Markov Decision Process whose structure (e.g. state space) is known. In online model selection, a learner attempts to learn an optimal policy for an MDP knowing only that it belongs to one of $M >1$ model classes of varying complexity. Recent results have shown that this can be feasibly accomplished in episodic online RL. In this work, we propose $\mathsf{MRBEAR}$, an online model selection algorithm for the average reward RL setting. The regret of the algorithm is in $\tilde O(M C_{m^*}^2 \mathsf{B}_{m^*}(T,\delta))$ where $C_{m^*}$ represents the complexity of the simplest well-specified model class and $\mathsf{B}_{m^*}(T,\delta)$ is its corresponding regret bound. This result shows that in average reward RL, like the episodic online RL, the additional cost of model selection scales only linearly in $M$, the number of model classes. We apply $\mathsf{MRBEAR}$ to the interaction between a learner and an opponent in a two-player simultaneous general-sum repeated game, where the opponent follows a fixed unknown limited memory strategy. The learner's goal is to maximize its utility without knowing the opponent's utility function. The interaction is over $T$ rounds with no episode or discounting which leads us to measure the learner's performance by average reward regret. In this application, our algorithm enjoys an opponent-complexity-dependent regret in $\tilde O(M(\mathsf{sp}(h^*) B^{m^*} A^{m^*+1})^{\frac{3}{2}} \sqrt{T})$, where $m^*\le M$ is the unknown memory limit of the opponent, $\mathsf{sp}(h^*)$ is the unknown span of optimal bias induced by the opponent, and $A$ and $B$ are the number of actions for the learner and opponent respectively. We also show that the exponential dependency on $m^*$ is inevitable by proving a lower bound on the learner's regret.
When training data are distributed across{ time or space,} covariate shift across fragments of training data biases cross-validation, compromising model selection and assessment. We present \textit{Fragmentation-Induced covariate-shift Remediation} ($FIcsR$), which minimizes an $f$-divergence between a fragment's covariate distribution and that of the standard cross-validation baseline. We s{how} an equivalence with popular importance-weighting methods. {The method}'s numerical solution poses a computational challenge owing to the overparametrized nature of a neural network, and we derive a Fisher Information approximation. When accumulated over fragments, this provides a global estimate of the amount of shift remediation thus far needed, and we incorporate that as a prior via the minimization objective. In the paper, we run extensive classification experiments on multiple data classes, over $40$ datasets, and with data batched over multiple sequence lengths. We extend the study to the $k$-fold cross-validation setting through a similar set of experiments. An ablation study exposes the method to varying amounts of shift and demonstrates slower degradation with $FIcsR$ in place. The results are promising under all these conditions; with improved accuracy against batch and fold state-of-the-art by more than $5\%$ and $10\%$, respectively.
Recent regulatory proposals for artificial intelligence emphasize fairness requirements for machine learning models. However, precisely defining the appropriate measure of fairness is challenging due to philosophical, cultural and political contexts. Biases can infiltrate machine learning models in complex ways depending on the model's context, rendering a single common metric of fairness insufficient. This ambiguity highlights the need for criteria to guide the selection of context-aware measures, an issue of increasing importance given the proliferation of ever tighter regulatory requirements. To address this, we developed a flowchart to guide the selection of contextually appropriate fairness measures. Twelve criteria were used to formulate the flowchart. This included consideration of model assessment criteria, model selection criteria, and data bias. We also review fairness literature in the context of machine learning and link it to core regulatory instruments to assist policymakers, AI developers, researchers, and other stakeholders in appropriately addressing fairness concerns and complying with relevant regulatory requirements.
Protein engineering is important for biomedical applications, but conventional approaches are often inefficient and resource-intensive. While deep learning (DL) models have shown promise, their training or implementation into protein engineering remains challenging for biologists without specialized computational expertise. To address this gap, we propose AutoProteinEngine (AutoPE), an agent framework that leverages large language models (LLMs) for multimodal automated machine learning (AutoML) for protein engineering. AutoPE innovatively allows biologists without DL backgrounds to interact with DL models using natural language, lowering the entry barrier for protein engineering tasks. Our AutoPE uniquely integrates LLMs with AutoML to handle model selection for both protein sequence and graph modalities, automatic hyperparameter optimization, and automated data retrieval from protein databases. We evaluated AutoPE through two real-world protein engineering tasks, demonstrating substantial performance improvements compared to traditional zero-shot and manual fine-tuning approaches. By bridging the gap between DL and biologists' domain expertise, AutoPE empowers researchers to leverage DL without extensive programming knowledge. Our code is available at https://github.com/tsynbio/AutoPE.
Visual inspections of bridges are critical to ensure their safety and identify potential failures early. This inspection process can be rapidly and accurately automated by using unmanned aerial vehicles (UAVs) integrated with deep learning models. However, choosing an appropriate model that is lightweight enough to integrate into the UAV and fulfills the strict requirements for inference time and accuracy is challenging. Therefore, our work contributes to the advancement of this model selection process by conducting a benchmark of 23 models belonging to the four newest YOLO variants (YOLOv5, YOLOv6, YOLOv7, YOLOv8) on COCO-Bridge-2021+, a dataset for bridge details detection. Through comprehensive benchmarking, we identify YOLOv8n, YOLOv7tiny, YOLOv6m, and YOLOv6m6 as the models offering an optimal balance between accuracy and processing speed, with mAP@50 scores of 0.803, 0.837, 0.853, and 0.872, and inference times of 5.3ms, 7.5ms, 14.06ms, and 39.33ms, respectively. Our findings accelerate the model selection process for UAVs, enabling more efficient and reliable bridge inspections.
This paper introduces Dirichlet process mixtures of block $g$ priors for model selection and prediction in linear models. These priors are extensions of traditional mixtures of $g$ priors that allow for differential shrinkage for various (data-selected) blocks of parameters while fully accounting for the predictors' correlation structure, providing a bridge between the literatures on model selection and continuous shrinkage priors. We show that Dirichlet process mixtures of block $g$ priors are consistent in various senses and, in particular, that they avoid the conditional Lindley ``paradox'' highlighted by Som et al.(2016). Further, we develop a Markov chain Monte Carlo algorithm for posterior inference that requires only minimal ad-hoc tuning. Finally, we investigate the empirical performance of the prior in various real and simulated datasets. In the presence of a small number of very large effects, Dirichlet process mixtures of block $g$ priors lead to higher power for detecting smaller but significant effects without only a minimal increase in the number of false discoveries.
Open-weight large language model (LLM) zoos allow users to quickly integrate state-of-the-art models into systems. Despite increasing availability, selecting the most appropriate model for a given task still largely relies on public benchmark leaderboards and educated guesses. This can be unsatisfactory for both inference service providers and end users, where the providers usually prioritize cost efficiency, while the end users usually prioritize model output quality for their inference requests. In commercial settings, these two priorities are often brought together in Service Level Agreements (SLA). We present MESS+, an online stochastic optimization algorithm for energy-optimal model selection from a model zoo, which works on a per-inference-request basis. For a given SLA that requires high accuracy, we are up to 2.5x more energy efficient with MESS+ than with randomly selecting an LLM from the zoo while maintaining SLA quality constraints.
Research on long non-coding RNAs (lncRNAs) has garnered significant attention due to their critical roles in gene regulation and disease mechanisms. However, the complexity and diversity of lncRNA sequences, along with the limited knowledge of their functional mechanisms and the regulation of their expressions, pose significant challenges to lncRNA studies. Given the tremendous success of large language models (LLMs) in capturing complex dependencies in sequential data, this study aims to systematically explore the potential and limitations of LLMs in the sequence analysis related to the transcriptional regulation of lncRNA genes. Our extensive experiments demonstrated promising performance of fine-tuned genome foundation models on progressively complex tasks. Furthermore, we conducted an insightful analysis of the critical impact of task complexity, model selection, data quality, and biological interpretability for the studies of the regulation of lncRNA gene expression.
The growing demand for intelligent applications beyond the network edge, coupled with the need for sustainable operation, are driving the seamless integration of deep learning (DL) algorithms into energy-limited, and even energy-harvesting end-devices. However, the stochastic nature of ambient energy sources often results in insufficient harvesting rates, failing to meet the energy requirements for inference and causing significant performance degradation in energy-agnostic systems. To address this problem, we consider an on-device adaptive inference system equipped with an energy-harvester and finite-capacity energy storage. We then allow the device to reduce the run-time execution cost on-demand, by either switching between differently-sized neural networks, referred to as multi-model selection (MMS), or by enabling earlier predictions at intermediate layers, called early exiting (EE). The model to be employed, or the exit point is then dynamically chosen based on the energy storage and harvesting process states. We also study the efficacy of integrating the prediction confidence into the decision-making process. We derive a principled policy with theoretical guarantees for confidence-aware and -agnostic controllers. Moreover, in multi-exit networks, we study the advantages of taking decisions incrementally, exit-by-exit, by designing a lightweight reinforcement learning-based controller. Experimental results show that, as the rate of the ambient energy increases, energy- and confidence-aware control schemes show approximately 5% improvement in accuracy compared to their energy-aware confidence-agnostic counterparts. Incremental approaches achieve even higher accuracy, particularly when the energy storage capacity is limited relative to the energy consumption of the inference model.
Model Compression has drawn much attention within the deep learning community recently. Compressing a dense neural network offers many advantages including lower computation cost, deployability to devices of limited storage and memories, and resistance to adversarial attacks. This may be achieved via weight pruning or fully discarding certain input features. Here we demonstrate a novel strategy to emulate principles of Bayesian model selection in a deep learning setup. Given a fully connected Bayesian neural network with spike-and-slab priors trained via a variational algorithm, we obtain the posterior inclusion probability for every node that typically gets lost. We employ these probabilities for pruning and feature selection on a host of simulated and real-world benchmark data and find evidence of better generalizability of the pruned model in all our experiments.
Model selection in Gaussian processes scales prohibitively with the size of the training dataset, both in time and memory. While many approximations exist, all incur inevitable approximation error. Recent work accounts for this error in the form of computational uncertainty, which enables -- at the cost of quadratic complexity -- an explicit tradeoff between computation and precision. Here we extend this development to model selection, which requires significant enhancements to the existing approach, including linear-time scaling in the size of the dataset. We propose a novel training loss for hyperparameter optimization and demonstrate empirically that the resulting method can outperform SGPR, CGGP and SVGP, state-of-the-art methods for GP model selection, on medium to large-scale datasets. Our experiments show that model selection for computation-aware GPs trained on 1.8 million data points can be done within a few hours on a single GPU. As a result of this work, Gaussian processes can be trained on large-scale datasets without significantly compromising their ability to quantify uncertainty -- a fundamental prerequisite for optimal decision-making.
Model library is an effective tool for improving the performance of single-model Out-of-Distribution (OoD) detector, mainly through model selection and detector fusion. However, existing methods in the literature do not provide uncertainty quantification for model selection results. Additionally, the model ensemble process primarily focuses on controlling the True Positive Rate (TPR) while neglecting the False Positive Rate (FPR). In this paper, we emphasize the significance of the proportion of models in the library that identify the test sample as an OoD sample. This proportion holds crucial information and directly influences the error rate of OoD detection.To address this, we propose inverting the commonly-used sequential p-value strategies. We define the rejection region initially and then estimate the error rate. Furthermore, we introduce a novel perspective from change-point detection and propose an approach for proportion estimation with automatic hyperparameter selection. We name the proposed approach as DOS-Storey-based Detector Ensemble (DSDE). Experimental results on CIFAR10 and CIFAR100 demonstrate the effectiveness of our approach in tackling OoD detection challenges. Specifically, the CIFAR10 experiments show that DSDE reduces the FPR from 11.07% to 3.31% compared to the top-performing single-model detector.
In an evolving landscape of crisis communication, the need for robust and adaptable Machine Translation (MT) systems is more pressing than ever, particularly for low-resource languages. This study presents a comprehensive exploration of leveraging Large Language Models (LLMs) and Multilingual LLMs (MLLMs) to enhance MT capabilities in such scenarios. By focusing on the unique challenges posed by crisis situations where speed, accuracy, and the ability to handle a wide range of languages are paramount, this research outlines a novel approach that combines the cutting-edge capabilities of LLMs with fine-tuning techniques and community-driven corpus development strategies. At the core of this study is the development and empirical evaluation of MT systems tailored for two low-resource language pairs, illustrating the process from initial model selection and fine-tuning through to deployment. Bespoke systems are developed and modelled on the recent Covid-19 pandemic. The research highlights the importance of community involvement in creating highly specialised, crisis-specific datasets and compares custom GPTs with NLLB-adapted MLLM models. It identifies fine-tuned MLLM models as offering superior performance compared with their LLM counterparts. A scalable and replicable model for rapid MT system development in crisis scenarios is outlined. Our approach enhances the field of humanitarian technology by offering a blueprint for developing multilingual communication systems during emergencies.
Supervised deep learning has emerged as an effective tool for carrying out power side-channel attacks on cryptographic implementations. While increasingly-powerful deep learning-based attacks are regularly published, comparatively-little work has gone into using deep learning to defend against these attacks. In this work we propose a technique for identifying which timesteps in a power trace are responsible for leaking a cryptographic key, through an adversarial game between a deep learning-based side-channel attacker which seeks to classify a sensitive variable from the power traces recorded during encryption, and a trainable noise generator which seeks to thwart this attack by introducing a minimal amount of noise into the power traces. We demonstrate on synthetic datasets that our method can outperform existing techniques in the presence of common countermeasures such as Boolean masking and trace desynchronization. Results on real datasets are weak because the technique is highly sensitive to hyperparameters and early-stop point, and we lack a holdout dataset with ground truth knowledge of leaking points for model selection. Nonetheless, we believe our work represents an important first step towards deep side-channel leakage localization without relying on strong assumptions about the implementation or the nature of its leakage. An open-source PyTorch implementation of our experiments is provided.
Multivariate distributions often carry latent structures that are difficult to identify and estimate, and which better reflect the data generating mechanism than extrinsic structures exhibited simply by the raw data. In this paper, we propose a model-free approach for estimating such latent structures whenever they are present, without assuming they exist a priori. Given an arbitrary density $p_0$, we construct a multiscale representation of the density and propose data-driven methods for selecting representative models that capture meaningful discrete structure. Our approach uses a nonparametric maximum likelihood estimator to estimate the latent structure at different scales and we further characterize their asymptotic limits. By carrying out such a multiscale analysis, we obtain coarseto-fine structures inherent in the original distribution, which are integrated via a model selection procedure to yield an interpretable discrete representation of it. As an application, we design a clustering algorithm based on the proposed procedure and demonstrate its effectiveness in capturing a wide range of latent structures.
In the highly competitive environment of the banking industry, it is essential to precisely forecast the behavior of customers in order to maximize the effectiveness of marketing initiatives and improve financial consequences. The purpose of this research is to examine the efficacy of logit and probit models in predicting term deposit subscriptions using a Portuguese bank's direct marketing data. There are several demographic, economic, and behavioral characteristics in the dataset that affect the probability of subscribing. To increase model performance and provide an unbiased evaluation, the target variable was balanced, considering the inherent imbalance in the dataset. The two model's prediction abilities were evaluated using Bayesian techniques and Leave-One-Out Cross-Validation (LOO-CV). The logit model performed better than the probit model in handling this classification problem. The results highlight the relevance of model selection when dealing with complicated decision-making processes in the financial services industry and imbalanced datasets. Findings from this study shed light on how banks can optimize their decision-making processes, improve their client segmentation, and boost their marketing campaigns by utilizing machine learning models.