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Miscellaneous Aspects of Machine Learning · Sequential, Network, and Time Series Modeling

Jindou Jia, Zihan Yang, Meng Wang, Kexin Guo, Jianfei Yang, Xiang Yu, Lei Guo

The well-known generalization problem hinders the application of artificial neural networks in continuous-time prediction tasks with varying latent dynamics. In sharp contrast, biological systems can neatly adapt to evolving environments benefiting from real-time feedback mechanisms. Inspired by the feedback philosophy, we present feedback neural networks, showing that a feedback loop can flexibly correct the learned latent dynamics of neural ordinary differential equations (neural ODEs), leading to a prominent generalization improvement. The feedback neural network is a novel two-DOF neural network, which possesses robust performance in unseen scenarios with no loss of accuracy performance on previous tasks. A linear feedback form is presented to correct the learned latent dynamics firstly, with a convergence guarantee. Then, domain randomization is utilized to learn a nonlinear neural feedback form. Finally, extensive tests including trajectory prediction of a real irregular object and model predictive control of a quadrotor with various uncertainties, are implemented, indicating significant improvements over state-of-the-art model-based and learning-based methods.

Deep Learning · Large Language Models

David Grangier, Simin Fan, Skyler Seto, Pierre Ablin

Specialist language models (LMs) focus on a specific task or domain on which they often outperform generalist LMs of the same size. However, the specialist data needed to pretrain these models is only available in limited amount for most tasks. In this work, we build specialist models from large generalist training sets instead. We adjust the training distribution of the generalist data with guidance from the limited domain-specific data. We explore several approaches, with clustered importance sampling standing out. This method clusters the generalist dataset and samples from these clusters based on their frequencies in the smaller specialist dataset. It is scalable, suitable for pretraining and continued pretraining, it works well in multi-task settings. Our findings demonstrate improvements across different domains in terms of language modeling perplexity and accuracy on multiple-choice question tasks. We also present ablation studies that examine the impact of dataset sizes, clustering configurations, and model sizes.

Optimization · Non-Convex

El Mehdi Achour, Francois Malgouyres, Sebastien Gerchinovitz

We study the optimization landscape of deep linear neural networks with square loss. It is known that, under weak assumptions, there are no spurious local minima and no local maxima. However, the existence and diversity of non-strict saddle points, which can play a role in first-order algorithms' dynamics, have only been lightly studied. We go a step further with a complete analysis of the optimization landscape at order $2$. Among all critical points, we characterize global minimizers, strict saddle points, and non-strict saddle points. We enumerate all the associated critical values. The characterization is simple, involves conditions on the ranks of partial matrix products, and sheds some light on global convergence or implicit regularization that has been proved or observed when optimizing linear neural networks. In passing, we provide an explicit parameterization of the set of all global minimizers and exhibit large sets of strict and non-strict saddle points.

Deep Learning · Sequential Models, Time series

Jiecheng Lu, Yan Sun, Shihao Yang

Recent Transformer-based large language models (LLMs) demonstrate in-context learning ability to perform various functions based solely on the provided context, without updating model parameters. To fully utilize the in-context capabilities in time series forecasting (TSF) problems, unlike previous Transformer-based or LLM-based time series forecasting methods, we reformulate "time series forecasting tasks" as input tokens by constructing a series of (lookback, future) pairs within the tokens. This method aligns more closely with the inherent in-context mechanisms and is more parameter-efficient without the need of using pre-trained LLM parameters. Furthermore, it addresses issues such as overfitting in existing Transformer-based TSF models, consistently achieving better performance across full-data, few-shot, and zero-shot settings compared to previous architectures.

Applications · Health

Morgan B Talbot, Gabriel Kreiman, James DiCarlo, Guy Gaziv

The currently leading artificial neural network models of the visual ventral stream - which are derived from a combination of performance optimization and robustification methods - have demonstrated a remarkable degree of behavioral alignment with humans on visual categorization tasks. We show that image perturbations generated by these models can enhance the ability of humans to accurately report the ground truth class. Furthermore, we find that the same models can also be used out-of-the-box to predict the proportion of correct human responses to individual images, providing a simple, human-aligned estimator of the relative difficulty of each image. Motivated by these observations, we propose to augment visual learning in humans in a way that improves human categorization accuracy at test time. Our learning augmentation approach consists of (i) selecting images based on their model-estimated recognition difficulty, and (ii) applying image perturbations that aid recognition for novice learners. We find that combining these model-based strategies leads to categorization accuracy gains of 33-72% relative to control subjects without these interventions, on unmodified, randomly selected held-out test images. Beyond the accuracy gain, the training time for the augmented learning group was also shortened by 20-23%, despite both groups completing the same number of training trials. We demonstrate the efficacy of our approach in a fine-grained categorization task with natural images, as well as two tasks in clinically relevant image domains - histology and dermoscopy - where visual learning is notoriously challenging. To the best of our knowledge, our work is the first application of artificial neural networks to increase visual learning performance in humans by enhancing category-specific image features.

Deep Learning · Large Language Models

Clement Neo, Luke Ong, Philip Torr, Mor Geva, David Krueger, Fazl Barez

Vision-Language Models (VLMs) are powerful tools for processing and understanding text and images. We study the processing of visual tokens in the language model component of LLaVA, a prominent VLM. Our approach focuses on analyzing the localization of object information, the evolution of visual token representations across layers, and the mechanism of integrating visual information for predictions. Through ablation studies, we demonstrated that object identification accuracy drops by over 70\% when object-specific tokens are removed. We observed that visual token representations become increasingly interpretable in the vocabulary space across layers, suggesting an alignment with textual tokens corresponding to image content. Finally, we found that the model extracts object information from these refined representations at the last token position for prediction, mirroring the process in text-only language models for factual association tasks. These findings provide crucial insights into how VLMs process and integrate visual information, bridging the gap between our understanding of language and vision models, and paving the way for more interpretable and controllable multimodal systems.

Applications · Neuroscience, Cognitive Science

Joshua Wu, Hari Koneru, James Ravenel, Anshuman Sabath, James Roach, Shaun Lim, MICHAEL TADROSS, Alex Williams, Timothy W. Dunn

Methods for tracking lab animal movements in unconstrained environments have become increasingly common and powerful tools for neuroscience. The prevailing hypothesis is that animal behavior in these environments comprises sequences of discrete stereotyped body movements ("motifs" or "actions"). However, the same action can occur at different speeds or heading directions, and the same action may manifest slightly differently across subjects due to, for example, variation in body size. These and other forms of nuisance variability complicate attempts to quantify animal behavior in terms of discrete action sequences and draw meaningful comparisons across individual subjects. To address this, we present a framework for motion analysis that uses conditional variational autoencoders in conjunction with adversarial learning paradigms to disentangle behavioral factors. We demonstrate the utility of this approach in downstream tasks such as clustering, decodability, and motion synthesis. Further, we apply our technique to improve disease detection in a Parkinsonian mouse model.

Deep Learning · Large Language Models

Francisco Eiras, Aleksandar Petrov, Philip Torr, M. Pawan Kumar, Adel Bibi

Recent research shows that fine-tuning on benign instruction-following data can inadvertently undo the safety alignment process and increase a model's propensity to comply with harmful queries. While instruction-following fine-tuning is important, task-specific fine-tuning-where models are trained on datasets with clear ground truth answers (e.g., multiple choice questions)-can enhance model performance on specialized downstream tasks. Understanding and mitigating safety risks in the task-specific setting remains distinct from the instruction-following context due to structural differences in the data. Our work demonstrates how malicious actors can subtly manipulate the structure of almost *any* task-specific dataset to foster significantly more dangerous model behaviors, while maintaining an appearance of innocuity and reasonable downstream task performance. To address this issue, we propose a novel mitigation strategy that mixes in safety data which *mimics* the task format and prompting style of the user data, showing this is significantly more effective and efficient than existing baselines at re-establishing safety alignment while maintaining similar task performance.

Optimization · Non-Convex

Timothee Leleu, Sam Reifenstein

We propose a general framework for a hybrid continuous-discrete algorithm that integrates continuous-time deterministic dynamics with Metropolis-Hastings (MH) steps to combine search dynamics that either preserve or break detailed balance. Our purpose is to study the non-equilibrium dynamics that leads to the ground state of rugged energy landscapes in this general setting. Our results show that MH-driven dynamics reach ``easy'' ground states more quickly, indicating a stronger bias toward these solutions in algorithms using reversible transition probabilities. To validate this, we construct a set of Ising problem instances with a controllable bias in the energy landscape that makes certain degenerate solutions more accessible than others. The constructed hybrid algorithm demonstrates significant improvements in convergence and ground-state sampling accuracy, achieving a 100x speedup on GPU compared to simulated annealing, making it well-suited for large-scale applications.

Applications · Neuroscience, Cognitive Science

SUBBA REDDY OOTA, Akshett Rai Jindal, Ishani Mondal, Khushbu Pahwa, Satya Sai Srinath Namburi GNVV, Manish Shrivastava, Maneeesh Singh, Raju Surampudi Bapi, Manish Gupta

Transformer-based language models, though not explicitly trained to mimic brain recordings, have demonstrated surprising alignment with brain activity. Progress in these models—through increased size, instruction-tuning, and multimodality—has led to better representational alignment with neural data. Recently, a new class of instruction-tuned multimodal LLMs (MLLMs) have emerged, showing remarkable zero-shot capabilities in open-ended multimodal vision tasks. However, it is unknown whether MLLMs, when prompted with natural instructions, lead to better brain alignment and effectively capture instruction-specific representations. To address this, we first investigate the brain alignment, i.e., measuring the degree of predictivity of neural visual activity using text output response embeddings from MLLMs as participants engage in watching natural scenes. Experiments with 10 different instructions (like image captioning, visual question answering, etc.) show that MLLMs exhibit significantly better brain alignment than vision-only models and perform comparably to non-instruction-tuned multimodal models like CLIP. We also find that while these MLLMs are effective at generating high-quality responses suitable to the task-specific instructions, not all instructions are relevant for brain alignment. Further, by varying instructions, we make the MLLMs encode instruction-specific visual concepts related to the input image. This analysis shows that MLLMs effectively capture count-related and recognition-related concepts, demonstrating strong alignment with brain activity. Notably, the majority of the explained variance of the brain encoding models is shared between MLLM embeddings of image captioning and other instructions. These results indicate that enhancing MLLMs' ability to capture more task-specific information could allow for better differentiation between various types of instructions, and hence improve their precision in predicting brain responses.

Deep Learning · Theory

Devon Jarvis, Sebastian Lee, Clementine Domine, Andrew Saxe, Stefano Sarao Mannelli

Prior work has demonstrated a consistent tendency in neural networks engaged in continual learning tasks, wherein intermediate task similarity results in the highest levels of catastrophic interference. This phenomenon is attributed to the network's tendency to reuse learned features across tasks. However, this explanation heavily relies on the premise that neuron specialisation occurs, i.e. the emergence of localised representations. Our investigation challenges the validity of this assumption. Using theoretical frameworks for the analysis of neural networks, we show a strong dependence of specialisation on the initial condition. More precisely, we show that weight imbalance and high weight entropy can favour specialised solutions. We then apply these insights in the context of continual learning, first showing the emergence of a monotonic relation between task-similarity and forgetting in non-specialised networks. Finally, we show that specialization by weight imbalance is beneficial on the commonly employed elastic weight consolidation regularisation technique.

Theory · Everything Else

Francesco Mori, Stefano Sarao Mannelli, Francesca Mignacco

Artificial neural networks often struggle with _catastrophic forgetting_ when learning multiple tasks sequentially, as training on new tasks degrades the performance on previously learned tasks. Recent theoretical work has addressed this issue by analysing learning curves in synthetic frameworks under predefined training protocols. However, these protocols relied on heuristics and lacked a solid theoretical foundation assessing their optimality. In this paper, we fill this gap by combining exact equations for training dynamics, derived using statistical physics techniques, with optimal control methods. We apply this approach to teacher-student models for continual learning and multi-task problems, obtaining a theory for task-selection protocols maximising performance while minimising forgetting. Our theoretical analysis offers non-trivial yet interpretable strategies for mitigating catastrophic forgetting, shedding light on how optimal learning protocols modulate established effects, such as the influence of task similarity on forgetting. Finally, we validate our theoretical findings with experiments on real-world data.

Optimization · Optimization and Learning under Uncertainty

Lukas Nicola Tatzel, Bálint Mucsányi, Osane Hackel, Philipp Hennig

Quadratic approximations form a fundamental building block of machine learning methods. E.g., second-order optimizers try to find the Newton step into the minimum of a local quadratic proxy to the objective function; and the second-order approximation of a network's loss function can be used to quantify the uncertainty of its outputs via the Laplace approximation. When computations on the entire training set are intractable - typical for deep learning - the relevant quantities are computed on mini-batches. This, however, distorts and biases the shape of the associated *stochastic* quadratic approximations in an intricate way with detrimental effects on applications. In this paper, we (i) show that this bias introduces a systematic error, (ii) provide a theoretical explanation for it, (iii) explain its relevance for second-order optimization and uncertainty quantification via the Laplace approximation in deep learning, and (iv) develop and evaluate debiasing strategies.

Applications · Neuroscience, Cognitive Science

Xiangtao Kong, Kexin Huang, Ping Li, Lei Zhang

Visual brain decoding aims to decode visual information from human brain activities. Despite the great progress, one critical limitation of current brain decoding research lies in the lack of generalization capability to unseen subjects. Prior work typically focuses on decoding brain activity of individuals based on the observation that different subjects exhibit different brain activities, while it remains unclear whether brain decoding can be generalized to unseen subjects. This study aims to answer this question. We first consolidate an image-fMRI dataset consisting of stimulus-image and fMRI-response pairs, involving 177 subjects in the movie-viewing task of the Human Connectome Project (HCP). This dataset allows us to investigate the brain decoding performance with the increase of participants. We then present a learning paradigm that applies uniform processing across all subjects, instead of employing different network heads or tokenizers for individuals as in previous methods, so that we can accommodate a large number of subjects to explore the generalization capability across different subjects. A series of experiments are conducted and we have the following findings. First, the network exhibits clear generalization capabilities with the increase of training subjects. Second, the generalization capability is common to popular network architectures (MLP, CNN and Transformer). Third, the generalization performance is affected by the similarity between subjects. Our findings reveal the inherent similarities in brain activities across individuals. With the emergence of larger and more comprehensive datasets, it is possible to train a brain decoding foundation model in the future. Codes and models can be found at https://github.com/Xiangtaokong/TGBD}{https://github.com/Xiangtaokong/TGBD.

Yuhan Chen, Yihong Luo, Yifan Song, Pengwen Dai, Jing Tang, Xiaochun Cao

Despite extensive research efforts focused on Out-of-Distribution (OOD) detection on images, OOD detection on nodes in graph learning remains underexplored. The dependence among graph nodes hinders the trivial adaptation of existing approaches on images that assume inputs to be i.i.d. sampled, since many unique features and challenges specific to graphs are not considered, such as the heterophily issue. Recently, GNNSafe, which considers node dependence, adapted energy-based detection to the graph domain with state-of-the-art performance, however, it has two serious issues: 1) it derives node energy from classification logits without specifically tailored training for modeling data distribution, making it less effective at recognizing OOD data; 2) it highly relies on energy propagation, which is based on homophily assumption and will cause significant performance degradation on heterophilic graphs, where the node tends to have dissimilar distribution with its neighbors. To address the above issues, we suggest training Energy-based Models (EBMs) by Maximum Likelihood Estimation (MLE) to enhance data distribution modeling and removing energy propagation to overcome the heterophily issues. However, training EBMs via MLE requires performing Markov Chain Monte Carlo (MCMC) sampling on both node feature and node neighbors, which is challenging due to the node interdependence and discrete graph topology. To tackle the sampling challenge, we introduce Decoupled Graph Energy-based Model (DeGEM), which decomposes the learning process into two parts—a graph encoder that leverages topology information for node representations and an energy head that operates in latent space. Additionally, we propose a Multi-Hop Graph encoder (MH) and Energy Readout (ERo) to enhance node representation learning, Conditional Energy (CE) for improved EBM training, and Recurrent Update for the graph encoder and energy head to promote each other. This approach avoids sampling adjacency matrices and removes the need for energy propagation to extract graph topology information. Extensive experiments validate that DeGEM, without OOD exposure during training, surpasses previous state-of-the-art methods, achieving an average AUROC improvement of 6.71% on *homophilic* graphs and 20.29% on *heterophilic* graphs, and even outperform methods trained with OOD exposure. Our code is available at: [https://github.com/draym28/DeGEM](https://github.com/draym28/DeGEM).

Deep Learning · Generative Models and Autoencoders

Łukasz Staniszewski, Bartosz Cywiński, Franziska Boenisch, Kamil Deja, Adam Dziedzic

Novel diffusion models can synthesize photo-realistic images with integrated high-quality text. Surprisingly, we demonstrate through attention activation patching that only less than $1$\% of diffusion models' parameters, all contained in attention layers, influence the generation of textual content within the images. Building on this observation, we improve textual generation efficiency and performance by targeting cross and joint attention layers of diffusion models. We introduce several applications that benefit from localizing the layers responsible for textual content generation. We first show that a LoRA-based fine-tuning solely of the localized layers enhances, even more, the general text-generation capabilities of large diffusion models while preserving the quality and diversity of the diffusion models' generations. Then, we demonstrate how we can use the localized layers to edit textual content in generated images. Finally, we extend this idea to the practical use case of preventing the generation of toxic text in a cost-free manner. In contrast to prior work, our localization approach is broadly applicable across various diffusion model architectures, including U-Net (e.g., SDXL and DeepFloyd IF) and transformer-based (e.g., Stable Diffusion 3), utilizing diverse text encoders (e.g., from CLIP to the large language models like T5). Project page available at https://t2i-text-loc.github.io/.

Junfeng Fang, Houcheng Jiang, Kun Wang, Yunshan Ma, Jie Shi, Xiang Wang, Xiangnan He, Tat-Seng Chua

Large language models (LLMs) often exhibit hallucinations, producing incorrect or outdated knowledge. Hence, model editing methods have emerged to enable targeted knowledge updates. To achieve this, a prevailing paradigm is the locating-then-editing approach, which first locates influential parameters and then edits them by introducing a perturbation. While effective, current studies have demonstrated that this perturbation inevitably disrupt the originally preserved knowledge within LLMs, especially in sequential editing scenarios.To address this, we introduce AlphaEdit, a novel solution that projects perturbation onto the null space of the preserved knowledge before applying it to the parameters. We theoretically prove that this projection ensures the output of post-edited LLMs remains unchanged when queried about the preserved knowledge, thereby mitigating the issue of disruption. Extensive experiments on various LLMs, including LLaMA3, GPT2-XL, and GPT-J, show that AlphaEdit boosts the performance of most locating-then-editing methods by an average of 36.7% with a single line of additional code for projection solely.

Miscellaneous Aspects of Machine Learning · Representation Learning

Paul Albert, Frederic Zhang, Hemanth Saratchandran, Cristian Rodriguez-Opazo, Anton Hengel, Ehsan Abbasnejad

Low-Rank Adaptation (LoRA) and its variants have shown impressive results in reducing the number of trainable parameters and memory requirements of large transformer networks while maintaining fine-tuning performance. The low-rank nature of the weight update inherently limits the representation power of fine-tuned models, however, thus potentially compromising performance on complex tasks. This raises a critical question: when a performance gap between LoRA and standard fine-tuning is observed, is it due to the reduced number of train-able parameters or the rank deficiency? This paper aims to answer this question by introducing RandLoRA, a parameter-efficient method that performs full-rank updates using a learned linear combinations of low-rank, non-trainable random matrices. Our method limits the number of trainable parameters by restricting optimization to diagonal scaling matrices applied to the fixed random matrices. This allows us to effectively overcome the low-rank limitations while maintaining parameter and memory efficiency during training. Through extensive experimen-tation across vision, language, and vision-language benchmarks, we systematically evaluate the limitations of LoRA and existing random basis methods. Our findings reveal that full-rank updates are beneficial across vision and language tasks individually, and even more so for vision-language tasks, where RandLoRA significantly reduces—and sometimes eliminates—the performance gap between standard fine-tuning and LoRA, demonstrating its efficacy.

Optimization · Zero-order and Black-box Optimization

Dhruv Agarwal, Manoj Ghuhan Arivazhagan, Rajarshi Das, Sandesh Swamy, Sopan Khosla, Rashmi Gangadharaiah

Scaling test-time compute to search for optimal solutions is an important step towards building generally-capable language models that can reason. Recent work, however, shows that tasks of varying complexity require distinct search strategies to solve optimally, thus making it challenging to design a one-size-fits-all approach. Prior solutions either attempt to predict task difficulty to select the optimal search strategy, often infeasible in practice, or use a static, pre-defined strategy, e.g., repeated parallel sampling or greedy sequential search, which is sub-optimal. In this work, we argue for an alternative view using the probabilistic framework of Bayesian optimization (BO), where the search strategy is adapted dynamically based on the evolving uncertainty estimates of solutions as search progresses. To this end, we introduce Bayesian-OPRO (BOPRO)––a generalization of a recent method for in-context optimization, which iteratively samples from new proposal distributions by modifying the prompt to the LLM with a subset of its previous generations selected to explore or exploit different parts of the search space. We evaluate our method on word search, molecule optimization, and a joint hypothesis+program search task using a 1-D version of the challenging Abstraction and Reasoning Corpus (1D-ARC). Our results show that BOPRO outperforms all baselines in word search (≥10 points) and molecule optimization (higher quality and 17% fewer invalid molecules), but trails a best-k prompting strategy in program search. Our analysis reveals that despite the ability to balance exploration and exploitation using BOPRO, failure is likely due to the inability of code representation models in distinguishing sequences with low edit-distances.

Deep Learning · Generative Models and Autoencoders

Shengqiong Wu, Hao Fei, Xiangtai Li, Jiayi Ji, Hanwang Zhang, Tat-Seng Chua, Shuicheng YAN

Multimodal Large Language Models (MLLMs) have demonstrated exceptional capabilities in processing vision-language tasks. One of the crux of MLLMs lies in vision tokenization, which involves efficiently transforming input visual signals into feature representations that are most beneficial for LLMs. However, existing vision tokenizers, essential for semantic alignment between vision and language, remain problematic. Existing methods aggressively fragment visual input, corrupting the visual semantic integrity. To address this, this paper proposes a novel dynamic Semantic-Equivalent Vision Tokenizer (SeTok), which groups visual features into semantic units via a dynamic clustering algorithm, flexibly determining the number of tokens based on image complexity. The resulting vision tokens effectively preserve semantic integrity and capture both low-frequency and high-frequency visual features. The proposed MLLM (Setokim) equipped with SeTok significantly demonstrates superior performance across various tasks, as evidenced by our experimental results.