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.
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.
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.
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.
The analysis of neural power spectra plays a crucial role in understanding brain function and dysfunction. While recent efforts have led to the development of methods for decomposing spectral data, challenges remain in performing statistical analysis and group-level comparisons. Here, we introduce Bayesian Spectral Decomposition (BSD), a Bayesian framework for analysing neural spectral power. BSD allows for the specification, inversion, comparison, and analysis of parametric models of neural spectra, addressing limitations of existing methods. We first establish the face validity of BSD on simulated data and show how it outperforms an established method (\fooof{}) for peak detection on artificial spectral data. We then demonstrate the efficacy of BSD on a group-level study of EEG spectra in 204 healthy subjects from the LEMON dataset. Our results not only highlight the effectiveness of BSD in model selection and parameter estimation, but also illustrate how BSD enables straightforward group-level regression of the effect of continuous covariates such as age. By using Bayesian inference techniques, BSD provides a robust framework for studying neural spectral data and their relationship to brain function and dysfunction.
A number of popular transfer learning methods rely on grid search to select regularization hyperparameters that control over-fitting. This grid search requirement has several key disadvantages: the search is computationally expensive, requires carving out a validation set that reduces the size of available data for model training, and requires practitioners to specify candidate values. In this paper, we propose an alternative to grid search: directly learning regularization hyperparameters on the full training set via model selection techniques based on the evidence lower bound ("ELBo") objective from variational methods. For deep neural networks with millions of parameters, we specifically recommend a modified ELBo that upweights the influence of the data likelihood relative to the prior while remaining a valid bound on the evidence for Bayesian model selection. Our proposed technique overcomes all three disadvantages of grid search. We demonstrate effectiveness on image classification tasks on several datasets, yielding heldout accuracy comparable to existing approaches with far less compute time.
Open-ended text generation has become a prominent task in natural language processing due to the rise of powerful (large) language models. However, evaluating the quality of these models and the employed decoding strategies remains challenging because of trade-offs among widely used metrics such as coherence, diversity, and perplexity. Decoding methods often excel in some metrics while underperforming in others, complicating the establishment of a clear ranking. In this paper, we present novel ranking strategies within this multicriteria framework. Specifically, we employ benchmarking approaches based on partial orderings and present a new summary metric designed to balance existing automatic indicators, providing a more holistic evaluation of text generation quality. Furthermore, we discuss the alignment of these approaches with human judgments. Our experiments demonstrate that the proposed methods offer a robust way to compare decoding strategies, exhibit similarities with human preferences, and serve as valuable tools in guiding model selection for open-ended text generation tasks. Finally, we suggest future directions for improving evaluation methodologies in text generation. Our codebase, datasets, and models are publicly available.
Automated Machine Learning (AutoML) approaches encompass traditional methods that optimize fixed pipelines for model selection and ensembling, as well as newer LLM-based frameworks that autonomously build pipelines. While LLM-based agents have shown promise in automating machine learning tasks, they often generate low-diversity and suboptimal code, even after multiple iterations. To overcome these limitations, we introduce Tree-Search Enhanced LLM Agents (SELA), an innovative agent-based system that leverages Monte Carlo Tree Search (MCTS) to optimize the AutoML process. By representing pipeline configurations as trees, our framework enables agents to conduct experiments intelligently and iteratively refine their strategies, facilitating a more effective exploration of the machine learning solution space. This novel approach allows SELA to discover optimal pathways based on experimental feedback, improving the overall quality of the solutions. In an extensive evaluation across 20 machine learning datasets, we compare the performance of traditional and agent-based AutoML methods, demonstrating that SELA achieves a win rate of 65% to 80% against each baseline across all datasets. These results underscore the significant potential of agent-based strategies in AutoML, offering a fresh perspective on tackling complex machine learning challenges.
Function-space priors in Bayesian Neural Networks provide a more intuitive approach to embedding beliefs directly into the model's output, thereby enhancing regularization, uncertainty quantification, and risk-aware decision-making. However, imposing function-space priors on BNNs is challenging. We address this task through optimization techniques that explore how trainable activations can accommodate complex priors and match intricate target function distributions. We discuss critical learning challenges, including identifiability, loss construction, and symmetries that arise in this context. Furthermore, we enable evidence maximization to facilitate model selection by conditioning the functional priors on additional hyperparameters. Our empirical findings demonstrate that even BNNs with a single wide hidden layer, when equipped with these adaptive trainable activations and conditioning strategies, can effectively achieve high-fidelity function-space priors, providing a robust and flexible framework for enhancing Bayesian neural network performance.
Automated Machine Learning (AutoML) has simplified complex ML processes such as data pre-processing, model selection, and hyper-parameter searching. However, traditional AutoML frameworks focus solely on discriminative tasks, often falling short in tackling AutoML for generative models. Additionally, these frameworks lack interpretability and user engagement during the training process, primarily due to the absence of human-centered design. It leads to a lack of transparency in final decision-making and limited user control, potentially reducing trust and adoption of AutoML methods. To address these limitations, we introduce UniAutoML, a human-centered AutoML framework that leverages Large Language Models (LLMs) to unify AutoML for both discriminative (e.g., Transformers and CNNs for classification or regression tasks) and generative tasks (e.g., fine-tuning diffusion models or LLMs). The human-centered design of UniAutoML innovatively features a conversational user interface (CUI) that facilitates natural language interactions, providing users with real-time guidance, feedback, and progress updates for better interpretability. This design enhances transparency and user control throughout the AutoML training process, allowing users to seamlessly break down or modify the model being trained. To mitigate potential risks associated with LLM generated content, UniAutoML incorporates a safety guardline that filters inputs and censors outputs. We evaluated UniAutoML's performance and usability through experiments on eight diverse datasets and user studies involving 25 participants, demonstrating that UniAutoML not only enhances performance but also improves user control and trust. Our human-centered design bridges the gap between AutoML capabilities and user understanding, making ML more accessible to a broader audience.
Fairness-aware Machine Learning (FairML) applications are often characterized by complex social objectives and legal requirements, frequently involving multiple, potentially conflicting notions of fairness. Despite the well-known Impossibility Theorem of Fairness and extensive theoretical research on the statistical and socio-technical trade-offs between fairness metrics, many FairML tools still optimize or constrain for a single fairness objective. However, this one-sided optimization can inadvertently lead to violations of other relevant notions of fairness. In this socio-technical and empirical study, we frame fairness as a many-objective (MaO) problem by treating fairness metrics as conflicting objectives. We introduce ManyFairHPO, a human-in-the-loop, fairness-aware model selection framework that enables practitioners to effectively navigate complex and nuanced fairness objective landscapes. ManyFairHPO aids in the identification, evaluation, and balancing of fairness metric conflicts and their related social consequences, leading to more informed and socially responsible model-selection decisions. Through a comprehensive empirical evaluation and a case study on the Law School Admissions problem, we demonstrate the effectiveness of ManyFairHPO in balancing multiple fairness objectives, mitigating risks such as self-fulfilling prophecies, and providing interpretable insights to guide stakeholders in making fairness-aware modeling decisions.
We introduce MODEL SELECTOR, a framework for label-efficient selection of pretrained classifiers. Given a pool of unlabeled target data, MODEL SELECTOR samples a small subset of highly informative examples for labeling, in order to efficiently identify the best pretrained model for deployment on this target dataset. Through extensive experiments, we demonstrate that MODEL SELECTOR drastically reduces the need for labeled data while consistently picking the best or near-best performing model. Across 18 model collections on 16 different datasets, comprising over 1,500 pretrained models, MODEL SELECTOR reduces the labeling cost by up to 94.15% to identify the best model compared to the cost of the strongest baseline. Our results further highlight the robustness of MODEL SELECTOR in model selection, as it reduces the labeling cost by up to 72.41% when selecting a near-best model, whose accuracy is only within 1% of the best model.
Reward shaping is critical in reinforcement learning (RL), particularly for complex tasks where sparse rewards can hinder learning. However, choosing effective shaping rewards from a set of reward functions in a computationally efficient manner remains an open challenge. We propose Online Reward Selection and Policy Optimization (ORSO), a novel approach that frames the selection of shaping reward function as an online model selection problem. ORSO automatically identifies performant shaping reward functions without human intervention with provable regret guarantees. We demonstrate ORSO's effectiveness across various continuous control tasks. Compared to prior approaches, ORSO significantly reduces the amount of data required to evaluate a shaping reward function, resulting in superior data efficiency and a significant reduction in computational time (up to 8 times). ORSO consistently identifies high-quality reward functions outperforming prior methods by more than 50% and on average identifies policies as performant as the ones learned using manually engineered reward functions by domain experts.
Symmetries have proven useful in machine learning models, improving generalisation and overall performance. At the same time, recent advancements in learning dynamical systems rely on modelling the underlying Hamiltonian to guarantee the conservation of energy. These approaches can be connected via a seminal result in mathematical physics: Noether's theorem, which states that symmetries in a dynamical system correspond to conserved quantities. This work uses Noether's theorem to parameterise symmetries as learnable conserved quantities. We then allow conserved quantities and associated symmetries to be learned directly from train data through approximate Bayesian model selection, jointly with the regular training procedure. As training objective, we derive a variational lower bound to the marginal likelihood. The objective automatically embodies an Occam's Razor effect that avoids collapse of conservation laws to the trivial constant, without the need to manually add and tune additional regularisers. We demonstrate a proof-of-principle on $n$-harmonic oscillators and $n$-body systems. We find that our method correctly identifies the correct conserved quantities and U($n$) and SE($n$) symmetry groups, improving overall performance and predictive accuracy on test data.
Classifiers trained with Empirical Risk Minimization (ERM) tend to rely on attributes that have high spurious correlation with the target. This can degrade the performance on underrepresented (or 'minority') groups that lack these attributes, posing significant challenges for both out-of-distribution generalization and fairness objectives. Many studies aim to enhance robustness to spurious correlation, but they sometimes depend on group annotations for training. Additionally, a common limitation in previous research is the reliance on group-annotated validation datasets for model selection. This constrains their applicability in situations where the nature of the spurious correlation is not known, or when group labels for certain spurious attributes are not available. To enhance model robustness with minimal group annotation assumptions, we propose Environment-based Validation and Loss-based Sampling (EVaLS). It uses the losses from an ERM-trained model to construct a balanced dataset of high-loss and low-loss samples, mitigating group imbalance in data. This significantly enhances robustness to group shifts when equipped with a simple post-training last layer retraining. By using environment inference methods to create diverse environments with correlation shifts, EVaLS can potentially eliminate the need for group annotation in validation data. In this context, the worst environment accuracy acts as a reliable surrogate throughout the retraining process for tuning hyperparameters and finding a model that performs well across diverse group shifts. EVaLS effectively achieves group robustness, showing that group annotation is not necessary even for validation. It is a fast, straightforward, and effective approach that reaches near-optimal worst group accuracy without needing group annotations, marking a new chapter in the robustness of trained models against spurious correlation.
Reinforcement learning from human feedback (RLHF) methods are emerging as a way to fine-tune diffusion models (DMs) for visual generation. However, commonly used on-policy strategies are limited by the generalization capability of the reward model, while off-policy approaches require large amounts of difficult-to-obtain paired human-annotated data, particularly in visual generation tasks. To address the limitations of both on- and off-policy RLHF, we propose a preference optimization method that aligns DMs with preferences without relying on reward models or paired human-annotated data. Specifically, we introduce a Semi-Policy Preference Optimization (SePPO) method. SePPO leverages previous checkpoints as reference models while using them to generate on-policy reference samples, which replace "losing images" in preference pairs. This approach allows us to optimize using only off-policy "winning images." Furthermore, we design a strategy for reference model selection that expands the exploration in the policy space. Notably, we do not simply treat reference samples as negative examples for learning. Instead, we design an anchor-based criterion to assess whether the reference samples are likely to be winning or losing images, allowing the model to selectively learn from the generated reference samples. This approach mitigates performance degradation caused by the uncertainty in reference sample quality. We validate SePPO across both text-to-image and text-to-video benchmarks. SePPO surpasses all previous approaches on the text-to-image benchmarks and also demonstrates outstanding performance on the text-to-video benchmarks. Code will be released in https://github.com/DwanZhang-AI/SePPO.
Recent advancements in both representation learning and function learning have demonstrated substantial promise across diverse domains of artificial intelligence. However, the effective integration of these paradigms poses a significant challenge, particularly in cases where users must manually decide whether to apply a representation learning or function learning model based on dataset characteristics. To address this issue, we introduce MLP-KAN, a unified method designed to eliminate the need for manual model selection. By integrating Multi-Layer Perceptrons (MLPs) for representation learning and Kolmogorov-Arnold Networks (KANs) for function learning within a Mixture-of-Experts (MoE) architecture, MLP-KAN dynamically adapts to the specific characteristics of the task at hand, ensuring optimal performance. Embedded within a transformer-based framework, our work achieves remarkable results on four widely-used datasets across diverse domains. Extensive experimental evaluation demonstrates its superior versatility, delivering competitive performance across both deep representation and function learning tasks. These findings highlight the potential of MLP-KAN to simplify the model selection process, offering a comprehensive, adaptable solution across various domains. Our code and weights are available at \url{https://github.com/DLYuanGod/MLP-KAN}.
Transfer learning is a common practice that alleviates the need for extensive data to train neural networks. It is performed by pre-training a model using a source dataset and fine-tuning it for a target task. However, not every source dataset is appropriate for each target dataset, especially for time series. In this paper, we propose a novel method of selecting and using multiple datasets for transfer learning for time series classification. Specifically, our method combines multiple datasets as one source dataset for pre-training neural networks. Furthermore, for selecting multiple sources, our method measures the transferability of datasets based on shapelet discovery for effective source selection. While traditional transferability measures require considerable time for pre-training all the possible sources for source selection of each possible architecture, our method can be repeatedly used for every possible architecture with a single simple computation. Using the proposed method, we demonstrate that it is possible to increase the performance of temporal convolutional neural networks (CNN) on time series datasets.
Source-free domain adaptation (SFDA) is a challenging problem in object detection, where a pre-trained source model is adapted to a new target domain without using any source domain data for privacy and efficiency reasons. Most state-of-the-art SFDA methods for object detection have been proposed for Faster-RCNN, a detector that is known to have high computational complexity. This paper focuses on domain adaptation techniques for real-world vision systems, particularly for the YOLO family of single-shot detectors known for their fast baselines and practical applications. Our proposed SFDA method - Source-Free YOLO (SF-YOLO) - relies on a teacher-student framework in which the student receives images with a learned, target domain-specific augmentation, allowing the model to be trained with only unlabeled target data and without requiring feature alignment. A challenge with self-training using a mean-teacher architecture in the absence of labels is the rapid decline of accuracy due to noisy or drifting pseudo-labels. To address this issue, a teacher-to-student communication mechanism is introduced to help stabilize the training and reduce the reliance on annotated target data for model selection. Despite its simplicity, our approach is competitive with state-of-the-art detectors on several challenging benchmark datasets, even sometimes outperforming methods that use source data for adaptation.
Text ranking has witnessed significant advancements, attributed to the utilization of dual-encoder enhanced by Pre-trained Language Models (PLMs). Given the proliferation of available PLMs, selecting the most effective one for a given dataset has become a non-trivial challenge. As a promising alternative to human intuition and brute-force fine-tuning, Transferability Estimation (TE) has emerged as an effective approach to model selection. However, current TE methods are primarily designed for classification tasks, and their estimated transferability may not align well with the objectives of text ranking. To address this challenge, we propose to compute the expected rank as transferability, explicitly reflecting the model's ranking capability. Furthermore, to mitigate anisotropy and incorporate training dynamics, we adaptively scale isotropic sentence embeddings to yield an accurate expected rank score. Our resulting method, Adaptive Ranking Transferability (AiRTran), can effectively capture subtle differences between models. On challenging model selection scenarios across various text ranking datasets, it demonstrates significant improvements over previous classification-oriented TE methods, human intuition, and ChatGPT with minor time consumption.