Xu Ji

Nikolay Malkin, Salem Lahlou, Tristan Deleu et al. · mila

This paper builds bridges between two families of probabilistic algorithms: (hierarchical) variational inference (VI), which is typically used to model distributions over continuous spaces, and generative flow networks (GFlowNets), which have been used for distributions over discrete structures such as graphs. We demonstrate that, in certain cases, VI algorithms are equivalent to special cases of GFlowNets in the sense of equality of expected gradients of their learning objectives. We then point out the differences between the two families and show how these differences emerge experimentally. Notably, GFlowNets, which borrow ideas from reinforcement learning, are more amenable than VI to off-policy training without the cost of high gradient variance induced by importance sampling. We argue that this property of GFlowNets can provide advantages for capturing diversity in multimodal target distributions.

Dianbo Liu, Moksh Jain, Bonaventure Dossou et al. · mila

Bayesian Inference offers principled tools to tackle many critical problems with modern neural networks such as poor calibration and generalization, and data inefficiency. However, scaling Bayesian inference to large architectures is challenging and requires restrictive approximations. Monte Carlo Dropout has been widely used as a relatively cheap way for approximate Inference and to estimate uncertainty with deep neural networks. Traditionally, the dropout mask is sampled independently from a fixed distribution. Recent works show that the dropout mask can be viewed as a latent variable, which can be inferred with variational inference. These methods face two important challenges: (a) the posterior distribution over masks can be highly multi-modal which can be difficult to approximate with standard variational inference and (b) it is not trivial to fully utilize sample-dependent information and correlation among dropout masks to improve posterior estimation. In this work, we propose GFlowOut to address these issues. GFlowOut leverages the recently proposed probabilistic framework of Generative Flow Networks (GFlowNets) to learn the posterior distribution over dropout masks. We empirically demonstrate that GFlowOut results in predictive distributions that generalize better to out-of-distribution data, and provide uncertainty estimates which lead to better performance in downstream tasks.

Patrick Butlin, Robert Long, Eric Elmoznino et al.

Whether current or near-term AI systems could be conscious is a topic of scientific interest and increasing public concern. This report argues for, and exemplifies, a rigorous and empirically grounded approach to AI consciousness: assessing existing AI systems in detail, in light of our best-supported neuroscientific theories of consciousness. We survey several prominent scientific theories of consciousness, including recurrent processing theory, global workspace theory, higher-order theories, predictive processing, and attention schema theory. From these theories we derive "indicator properties" of consciousness, elucidated in computational terms that allow us to assess AI systems for these properties. We use these indicator properties to assess several recent AI systems, and we discuss how future systems might implement them. Our analysis suggests that no current AI systems are conscious, but also suggests that there are no obvious technical barriers to building AI systems which satisfy these indicators.

Bonaventure F. P. Dossou, Dianbo Liu, Xu Ji et al. · mila

As antibiotic-resistant bacterial strains are rapidly spreading worldwide, infections caused by these strains are emerging as a global crisis causing the death of millions of people every year. Antimicrobial Peptides (AMPs) are one of the candidates to tackle this problem because of their potential diversity, and ability to favorably modulate the host immune response. However, large-scale screening of new AMP candidates is expensive, time-consuming, and now affordable in developing countries, which need the treatments the most. In this work, we propose a novel active machine learning-based framework that statistically minimizes the number of wet-lab experiments needed to design new AMPs, while ensuring a high diversity and novelty of generated AMPs sequences, in multi-rounds of wet-lab AMP screening settings. Combining recurrent neural network models and a graph-based filter (GraphCC), our proposed approach delivers novel and diverse candidates and demonstrates better performances according to our defined metrics.

Xu Ji, Eric Elmoznino, George Deane et al.

Conscious states (states that there is something it is like to be in) seem both rich or full of detail, and ineffable or hard to fully describe or recall. The problem of ineffability, in particular, is a longstanding issue in philosophy that partly motivates the explanatory gap: the belief that consciousness cannot be reduced to underlying physical processes. Here, we provide an information theoretic dynamical systems perspective on the richness and ineffability of consciousness. In our framework, the richness of conscious experience corresponds to the amount of information in a conscious state and ineffability corresponds to the amount of information lost at different stages of processing. We describe how attractor dynamics in working memory would induce impoverished recollections of our original experiences, how the discrete symbolic nature of language is insufficient for describing the rich and high-dimensional structure of experiences, and how similarity in the cognitive function of two individuals relates to improved communicability of their experiences to each other. While our model may not settle all questions relating to the explanatory gap, it makes progress toward a fully physicalist explanation of the richness and ineffability of conscious experience: two important aspects that seem to be part of what makes qualitative character so puzzling.

Yiwei Qiu, Jiatong Li, Yangjun Zeng et al.

An emerging approach for large-scale renewable hydrogen production is integrating multiple alkaline water electrolysis (AWE) stacks into one balance-of-plant (BoP) system, sharing gas-lye separation and lye circulation components. While this configuration, termed $N$-in-1, reduces cost and complexity, its dynamic performance under fluctuating power remains unclear compared with conventional 1-in-1 systems. This paper develops a state-space model of the multi-stack AWE system, capturing lye circulation, temperature, and hydrogen-to-oxygen (HTO) dynamics, calibrated via experiments on a 4,000 Nm$^3$/h-rated 4-in-1 system. A nonlinear model predictive controller (NMPC) is then designed to coordinate inter-stack current distribution, lye flow, and cooling for load tracking and operational stability. Simulations on the experimental-validated model show that a $4$-in-1 system can achieve very similar performance compared to four parallel 1-in-1 systems. Differences in load-tracking error, temperature stabilization, and specific energy consumption remain below 0.015 MW, 0.346 K, and 0.001 kWh/Nm$^3$ under wind power supply.

Yiwei Qiu, Qingjie Sun, Yangjun Zeng et al.

In renewable power-to-ammonia (ReP2A) systems, the intermittency of wind and solar generation propagates through electrolytic hydrogen production and induces thermal instability in the ammonia synthesis reactor (ASR). The resulting temperature cycling accelerates fatigue and shortens service life, while reactor thermal inertia limits flexible start-up, shutdown, and load adjustment. To address this issue, this study integrates molten-salt thermal energy storage (MS-TES) into the Haber-Bosch synthesis loop and develops a coordinated electro-hydrogen-thermal scheduling framework. MS-TES decouples hydrogen supply fluctuations from reactor thermal dynamics by enabling hot standby operation and sustained thermal support during start-up and low-load conditions. A state-space model is established to capture the thermal dynamics of the ASR and MS-TES. Based on this model, an optimal scheduling program coordinates ammonia synthesis operation with hydrogen production, battery energy storage (BES), and hydrogen storage (HS). The problem is formulated as a mixed-integer linear program (MILP) and extended with information gap decision theory (IGDT) to address renewable uncertainty. Case studies based on an industrial-scale project in northern China show that MS-TES enhances reactor thermal stability and system-level flexibility, while diminishing the marginal benefit of large BES capacity. As a result, a configuration combining small BES, HS, and MS-TES achieves near-equivalent performance to large-BES systems, with lower investment and improved economic returns. Year-round simulations further show that MS-TES avoids ASR start-up and shutdown and delivers consistently higher net revenue under variable renewable conditions.

Jianyi Zhang, Xu Ji, Ziyin Zhou et al.

Evaluating the performance of visual language models (VLMs) in graphic reasoning tasks has become an important research topic. However, VLMs still show obvious deficiencies in simulating human-level graphic reasoning capabilities, especially in complex graphic reasoning and abstract problem solving, which are less studied and existing studies only focus on simple graphics. To evaluate the performance of VLMs in complex graphic reasoning, we propose ReasonBench, the first evaluation benchmark focused on structured graphic reasoning tasks, which includes 1,613 questions from real-world intelligence tests. ReasonBench covers reasoning dimensions related to location, attribute, quantity, and multi-element tasks, providing a comprehensive evaluation of the performance of VLMs in spatial, relational, and abstract reasoning capabilities. We benchmark 11 mainstream VLMs (including closed-source and open-source models) and reveal significant limitations of current models. Based on these findings, we propose a dual optimization strategy: Diagrammatic Reasoning Chain (DiaCoT) enhances the interpretability of reasoning by decomposing layers, and ReasonTune enhances the task adaptability of model reasoning through training, all of which improves VLM performance by 33.5\%. All experimental data and code are in the repository: https://huggingface.co/datasets/cistine/ReasonBench.

Xu Ji, Jianyi Zhang, Ziyin Zhou et al.

Ensuring the resilience of Large Language Models (LLMs) against malicious exploitation is paramount, with recent focus on mitigating offensive responses. Yet, the understanding of cant or dark jargon remains unexplored. This paper introduces a domain-specific Cant dataset and CantCounter evaluation framework, employing Fine-Tuning, Co-Tuning, Data-Diffusion, and Data-Analysis stages. Experiments reveal LLMs, including ChatGPT, are susceptible to cant bypassing filters, with varying recognition accuracy influenced by question types, setups, and prompt clues. Updated models exhibit higher acceptance rates for cant queries. Moreover, LLM reactions differ across domains, e.g., reluctance to engage in racism versus LGBT topics. These findings underscore LLMs' understanding of cant and reflect training data characteristics and vendor approaches to sensitive topics. Additionally, we assess LLMs' ability to demonstrate reasoning capabilities. Access to our datasets and code is available at https://github.com/cistineup/CantCounter.

Kenji Kawaguchi, Zhun Deng, Xu Ji et al.

Numerous deep learning algorithms have been inspired by and understood via the notion of information bottleneck, where unnecessary information is (often implicitly) minimized while task-relevant information is maximized. However, a rigorous argument for justifying why it is desirable to control information bottlenecks has been elusive. In this paper, we provide the first rigorous learning theory for justifying the benefit of information bottleneck in deep learning by mathematically relating information bottleneck to generalization errors. Our theory proves that controlling information bottleneck is one way to control generalization errors in deep learning, although it is not the only or necessary way. We investigate the merit of our new mathematical findings with experiments across a range of architectures and learning settings. In many cases, generalization errors are shown to correlate with the degree of information bottleneck: i.e., the amount of the unnecessary information at hidden layers. This paper provides a theoretical foundation for current and future methods through the lens of information bottleneck. Our new generalization bounds scale with the degree of information bottleneck, unlike the previous bounds that scale with the number of parameters, VC dimension, Rademacher complexity, stability or robustness. Our code is publicly available at: https://github.com/xu-ji/information-bottleneck

Xu Ji, João F. Henriques, Andrea Vedaldi

We present a novel clustering objective that learns a neural network classifier from scratch, given only unlabelled data samples. The model discovers clusters that accurately match semantic classes, achieving state-of-the-art results in eight unsupervised clustering benchmarks spanning image classification and segmentation. These include STL10, an unsupervised variant of ImageNet, and CIFAR10, where we significantly beat the accuracy of our closest competitors by 6.6 and 9.5 absolute percentage points respectively. The method is not specialised to computer vision and operates on any paired dataset samples; in our experiments we use random transforms to obtain a pair from each image. The trained network directly outputs semantic labels, rather than high dimensional representations that need external processing to be usable for semantic clustering. The objective is simply to maximise mutual information between the class assignments of each pair. It is easy to implement and rigorously grounded in information theory, meaning we effortlessly avoid degenerate solutions that other clustering methods are susceptible to. In addition to the fully unsupervised mode, we also test two semi-supervised settings. The first achieves 88.8% accuracy on STL10 classification, setting a new global state-of-the-art over all existing methods (whether supervised, semi-supervised or unsupervised). The second shows robustness to 90% reductions in label coverage, of relevance to applications that wish to make use of small amounts of labels. github.com/xu-ji/IIC

Ziyin Zhou, Jianyi Zhang, Xu ji et al.

Large Language Models (LLMs) are essential for analyzing and addressing vulnerabilities in cybersecurity. However, among over 200,000 vulnerabilities were discovered in the past decade, more than 30,000 have been changed or updated. This necessitates frequent updates to the training datasets and internal knowledge bases of LLMs to maintain knowledge consistency. In this paper, we focus on the problem of knowledge discrepancy and conflict within CVE (Common Vulnerabilities and Exposures) detection and analysis. This problem hinders LLMs' ability to retrieve the latest knowledge from original training datasets, leading to knowledge conflicts, fabrications of factually incorrect results, and generation hallucinations. To address this problem, we propose an innovative two-stage framework called CRVA-TGRAG (Conflict Resolution in Vulnerability Analysis via Teacher-Guided Retrieval-Augmented Generation). First, to improve document retrieval accuracy during the retrieval stage, we utilize Parent Document Segmentation and an ensemble retrieval scheme based on semantic similarity and inverted indexing. Second, to enhance LLMs' capabilities based on the retrieval of CVE dataset in generation stage, we employ a teacher-guided preference optimization technique to fine-tune LLMs. Our framework not only enhances the quality of content retrieval through RAG but also leverages the advantages of preference fine-tuning in LLMs to answer questions more effectively and precisely. Experiments demonstrate our method achieves higher accuracy in retrieving the latest CVEs compared to external knowledge bases. In conclusion, our framework significantly mitigates potential knowledge conflicts and inconsistencies that may arise from relying solely on LLMs for knowledge retrieval.

Jianyi Zhang, Ziyin Zhou, Xu Ji et al.

Benefiting from strong and efficient multi-modal alignment strategies, Large Visual Language Models (LVLMs) are able to simulate human visual and reasoning capabilities, such as solving CAPTCHAs. However, existing benchmarks based on visual CAPTCHAs still face limitations. Previous studies, when designing benchmarks and datasets, customized them according to their research objectives. Consequently, these benchmarks cannot comprehensively cover all CAPTCHA types. Notably, there is a dearth of dedicated benchmarks for LVLMs. To address this problem, we introduce a novel CAPTCHA benchmark for the first time, named CAPTURE CAPTCHA for Testing Under Real-world Experiments, specifically for LVLMs. Our benchmark encompasses 4 main CAPTCHA types and 25 sub-types from 31 vendors. The diversity enables a multi-dimensional and thorough evaluation of LVLM performance. CAPTURE features extensive class variety, large-scale data, and unique LVLM-tailored labels, filling the gaps in previous research in terms of data comprehensiveness and labeling pertinence. When evaluated by this benchmark, current LVLMs demonstrate poor performance in solving CAPTCHAs.

Dianbo Liu, Alex Lamb, Xu Ji et al.

Vector Quantization (VQ) is a method for discretizing latent representations and has become a major part of the deep learning toolkit. It has been theoretically and empirically shown that discretization of representations leads to improved generalization, including in reinforcement learning where discretization can be used to bottleneck multi-agent communication to promote agent specialization and robustness. The discretization tightness of most VQ-based methods is defined by the number of discrete codes in the representation vector and the codebook size, which are fixed as hyperparameters. In this work, we propose learning to dynamically select discretization tightness conditioned on inputs, based on the hypothesis that data naturally contains variations in complexity that call for different levels of representational coarseness. We show that dynamically varying tightness in communication bottlenecks can improve model performance on visual reasoning and reinforcement learning tasks.

Xu Ji, Lena Nehale-Ezzine, Maksym Korablyov

Compact data representations are one approach for improving generalization of learned functions. We explicitly illustrate the relationship between entropy and cardinality, both measures of compactness, including how gradient descent on the former reduces the latter. Whereas entropy is distribution sensitive, cardinality is not. We propose a third compactness measure that is a compromise between the two: expected cardinality, or the expected number of unique states in any finite number of draws, which is more meaningful than standard cardinality as it discounts states with negligible probability mass. We show that minimizing entropy also minimizes expected cardinality.

Xu Ji, Razvan Pascanu, Devon Hjelm et al.

Intuitively, one would expect accuracy of a trained neural network's prediction on test samples to correlate with how densely the samples are surrounded by seen training samples in representation space. We find that a bound on empirical training error smoothed across linear activation regions scales inversely with training sample density in representation space. Empirically, we verify this bound is a strong predictor of the inaccuracy of the network's prediction on test samples. For unseen test sets, including those with out-of-distribution samples, ranking test samples by their local region's error bound and discarding samples with the highest bounds raises prediction accuracy by up to 20% in absolute terms for image classification datasets, on average over thresholds.

Xu Ji, Joao Henriques, Tinne Tuytelaars et al.

Replay in neural networks involves training on sequential data with memorized samples, which counteracts forgetting of previous behavior caused by non-stationarity. We present a method where these auxiliary samples are generated on the fly, given only the model that is being trained for the assessed objective, without extraneous buffers or generator networks. Instead the implicit memory of learned samples within the assessed model itself is exploited. Furthermore, whereas existing work focuses on reinforcing the full seen data distribution, we show that optimizing for not forgetting calls for the generation of samples that are specialized to each real training batch, which is more efficient and scalable. We consider high-level parallels with the brain, notably the use of a single model for inference and recall, the dependency of recalled samples on the current environment batch, top-down modulation of activations and learning, abstract recall, and the dependency between the degree to which a task is learned and the degree to which it is recalled. These characteristics emerge naturally from the method without being controlled for.

Sylvestre-Alvise Rebuffi, Ruth Fong, Xu Ji et al.

Saliency methods seek to explain the predictions of a model by producing an importance map across each input sample. A popular class of such methods is based on backpropagating a signal and analyzing the resulting gradient. Despite much research on such methods, relatively little work has been done to clarify the differences between such methods as well as the desiderata of these techniques. Thus, there is a need for rigorously understanding the relationships between different methods as well as their failure modes. In this work, we conduct a thorough analysis of backpropagation-based saliency methods and propose a single framework under which several such methods can be unified. As a result of our study, we make three additional contributions. First, we use our framework to propose NormGrad, a novel saliency method based on the spatial contribution of gradients of convolutional weights. Second, we combine saliency maps at different layers to test the ability of saliency methods to extract complementary information at different network levels (e.g.~trading off spatial resolution and distinctiveness) and we explain why some methods fail at specific layers (e.g., Grad-CAM anywhere besides the last convolutional layer). Third, we introduce a class-sensitivity metric and a meta-learning inspired paradigm applicable to any saliency method for improving sensitivity to the output class being explained.

Sylvestre-Alvise Rebuffi, Ruth Fong, Xu Ji et al.

The different families of saliency methods, either based on contrastive signals, closed-form formulas mixing gradients with activations or on perturbation masks, all focus on which parts of an image are responsible for the model's inference. In this paper, we are rather interested by the locations of an image that contribute to the model's training. First, we propose a principled attribution method that we extract from the summation formula used to compute the gradient of the weights for a 1x1 convolutional layer. The resulting formula is fast to compute and can used throughout the network, allowing us to efficiently produce fined-grained importance maps. We will show how to extend it in order to compute saliency maps at any targeted point within the network. Secondly, to make the attribution really specific to the training of the model, we introduce a meta-learning approach for saliency methods by considering an inner optimisation step within the loss. This way, we do not aim at identifying the parts of an image that contribute to the model's output but rather the locations that are responsible for the good training of the model on this image. Conversely, we also show that a similar meta-learning approach can be used to extract the adversarial locations which can lead to the degradation of the model.

German I. Parisi, Xu Ji, Stefan Wermter

Lifelong learning capabilities are crucial for artificial autonomous agents operating on real-world data, which is typically non-stationary and temporally correlated. In this work, we demonstrate that dynamically grown networks outperform static networks in incremental learning scenarios, even when bounded by the same amount of memory in both cases. Learning is unsupervised in our models, a condition that additionally makes training more challenging whilst increasing the realism of the study, since humans are able to learn without dense manual annotation. Our results on artificial neural networks reinforce that structural plasticity constitutes effective prevention against catastrophic forgetting in non-stationary environments, as well as empirically supporting the importance of neurogenesis in the mammalian brain.