Mattia Rigotti

Brian Belgodere, Vijil Chenthamarakshan, Payel Das et al. · ibm-research

With the prospect of automating a number of chemical tasks with high fidelity, chemical language processing models are emerging at a rapid speed. Here, we present a cloud-based real-time platform that allows users to virtually screen molecules of interest. For this purpose, molecular embeddings inferred from a recently proposed large chemical language model, named MolFormer, are leveraged. The platform currently supports three tasks: nearest neighbor retrieval, chemical space visualization, and property prediction. Based on the functionalities of this platform and results obtained, we believe that such a platform can play a pivotal role in automating chemistry and chemical engineering research, as well as assist in drug discovery and material design tasks. A demo of our platform is provided at \url{www.ibm.biz/molecular_demo}.

Brian Belgodere, Pierre Dognin, Adam Ivankay et al. · ibm-research

Real-world data often exhibits bias, imbalance, and privacy risks. Synthetic datasets have emerged to address these issues. This paradigm relies on generative AI models to generate unbiased, privacy-preserving data while maintaining fidelity to the original data. However, assessing the trustworthiness of synthetic datasets and models is a critical challenge. We introduce a holistic auditing framework that comprehensively evaluates synthetic datasets and AI models. It focuses on preventing bias and discrimination, ensures fidelity to the source data, assesses utility, robustness, and privacy preservation. We demonstrate the framework's effectiveness by auditing various generative models across diverse use cases like education, healthcare, banking, and human resources, spanning different data modalities such as tabular, time-series, vision, and natural language. This holistic assessment is essential for compliance with regulatory safeguards. We introduce a trustworthiness index to rank synthetic datasets based on their safeguards trade-offs. Furthermore, we present a trustworthiness-driven model selection and cross-validation process during training, exemplified with "TrustFormers" across various data types. This approach allows for controllable trustworthiness trade-offs in synthetic data creation. Our auditing framework fosters collaboration among stakeholders, including data scientists, governance experts, internal reviewers, external certifiers, and regulators. This transparent reporting should become a standard practice to prevent bias, discrimination, and privacy violations, ensuring compliance with policies and providing accountability, safety, and performance guarantees.

Adam Ivankay, Mattia Rigotti, Pascal Frossard · ibm-research

Along with the successful deployment of deep neural networks in several application domains, the need to unravel the black-box nature of these networks has seen a significant increase recently. Several methods have been introduced to provide insight into the inference process of deep neural networks. However, most of these explainability methods have been shown to be brittle in the face of adversarial perturbations of their inputs in the image and generic textual domain. In this work we show that this phenomenon extends to specific and important high stakes domains like biomedical datasets. In particular, we observe that the robustness of explanations should be characterized in terms of the accuracy of the explanation in linking a model's inputs and its decisions - faithfulness - and its relevance from the perspective of domain experts - plausibility. This is crucial to prevent explanations that are inaccurate but still look convincing in the context of the domain at hand. To this end, we show how to adapt current attribution robustness estimation methods to a given domain, so as to take into account domain-specific plausibility. This results in our DomainAdaptiveAREstimator (DARE) attribution robustness estimator, allowing us to properly characterize the domain-specific robustness of faithful explanations. Next, we provide two methods, adversarial training and FAR training, to mitigate the brittleness characterized by DARE, allowing us to train networks that display robust attributions. Finally, we empirically validate our methods with extensive experiments on three established biomedical benchmarks.

Adam Ivankay, Mattia Rigotti, Ivan Girardi et al. · ibm-research

Explanations are crucial parts of deep neural network (DNN) classifiers. In high stakes applications, faithful and robust explanations are important to understand and gain trust in DNN classifiers. However, recent work has shown that state-of-the-art attribution methods in text classifiers are susceptible to imperceptible adversarial perturbations that alter explanations significantly while maintaining the correct prediction outcome. If undetected, this can critically mislead the users of DNNs. Thus, it is crucial to understand the influence of such adversarial perturbations on the networks' explanations and their perceptibility. In this work, we establish a novel definition of attribution robustness (AR) in text classification, based on Lipschitz continuity. Crucially, it reflects both attribution change induced by adversarial input alterations and perceptibility of such alterations. Moreover, we introduce a wide set of text similarity measures to effectively capture locality between two text samples and imperceptibility of adversarial perturbations in text. We then propose our novel TransformerExplanationAttack (TEA), a strong adversary that provides a tight estimation for attribution robustness in text classification. TEA uses state-of-the-art language models to extract word substitutions that result in fluent, contextual adversarial samples. Finally, with experiments on several text classification architectures, we show that TEA consistently outperforms current state-of-the-art AR estimators, yielding perturbations that alter explanations to a greater extent while being more fluent and less perceptible.

Thomas Frick, Diego Antognini, Mattia Rigotti et al. · ibm-research

Aging civil infrastructures are closely monitored by engineers for damage and critical defects. As the manual inspection of such large structures is costly and time-consuming, we are working towards fully automating the visual inspections to support the prioritization of maintenance activities. To that end we combine recent advances in drone technology and deep learning. Unfortunately, annotation costs are incredibly high as our proprietary civil engineering dataset must be annotated by highly trained engineers. Active learning is, therefore, a valuable tool to optimize the trade-off between model performance and annotation costs. Our use-case differs from the classical active learning setting as our dataset suffers from heavy class imbalance and consists of a much larger already labeled data pool than other active learning research. We present a novel method capable of operating in this challenging setting by replacing the traditional active learning acquisition function with an auxiliary binary discriminator. We experimentally show that our novel method outperforms the best-performing traditional active learning method (BALD) by 5% and 38% accuracy on CIFAR-10 and our proprietary dataset respectively.

Nicholas Thumiger, Andrea Bartezzaghi, Mattia Rigotti et al. · ibm-research

Computational Fluid Dynamics (CFD) is central to race-car aerodynamic development, yet its cost -- tens of thousands of core-hours per high-fidelity evaluation -- severely limits the design space exploration feasible within realistic budgets. AI-based surrogate models promise to alleviate this bottleneck, but progress has been constrained by the limited complexity of public datasets, which are dominated by smoothed passenger-car shapes that fail to exercise surrogates on the thin, complex, highly loaded components governing motorsport performance. This work presents three primary contributions. First, we introduce a high-fidelity RANS dataset built on a parametric LMP2-class CAD model and spanning six operating conditions (map points) covering straight-line and cornering regimes, generated and validated by aerodynamics experts at Dallara to preserve features relevant to industrial motorsport. Second, we present the Gauge-Invariant Spectral Transformer (GIST), a graph-based neural operator whose spectral embeddings encode mesh connectivity to enhance predictions on tightly packed, complex geometries. GIST guarantees discretization invariance and scales linearly with mesh size, achieving state-of-the-art accuracy on both public benchmarks and the proposed race-car dataset. Third, we demonstrate that GIST achieves a level of predictive accuracy suitable for early-stage aerodynamic design, providing a first validation of the concept of interactive design-space exploration -- where engineers query a surrogate in place of the CFD solver -- within industrial motorsport workflows.

Apoorva Nitsure, Youssef Mroueh, Mattia Rigotti et al. · ibm-research

We propose a distributional framework for benchmarking socio-technical risks of foundation models with quantified statistical significance. Our approach hinges on a new statistical relative testing based on first and second order stochastic dominance of real random variables. We show that the second order statistics in this test are linked to mean-risk models commonly used in econometrics and mathematical finance to balance risk and utility when choosing between alternatives. Using this framework, we formally develop a risk-aware approach for foundation model selection given guardrails quantified by specified metrics. Inspired by portfolio optimization and selection theory in mathematical finance, we define a metrics portfolio for each model as a means to aggregate a collection of metrics, and perform model selection based on the stochastic dominance of these portfolios. The statistical significance of our tests is backed theoretically by an asymptotic analysis via central limit theorems instantiated in practice via a bootstrap variance estimate. We use our framework to compare various large language models regarding risks related to drifting from instructions and outputting toxic content.

Klara Janouskova, Mattia Rigotti, Ioana Giurgiu et al. · ibm-research

Labeling images for visual segmentation is a time-consuming task which can be costly, particularly in application domains where labels have to be provided by specialized expert annotators, such as civil engineering. In this paper, we propose to use attribution methods to harness the valuable interactions between expert annotators and the data to be annotated in the case of defect segmentation for visual inspection of civil infrastructures. Concretely, a classifier is trained to detect defects and coupled with an attribution-based method and adversarial climbing to generate and refine segmentation masks corresponding to the classification outputs. These are used within an assisted labeling framework where the annotators can interact with them as proposal segmentation masks by deciding to accept, reject or modify them, and interactions are logged as weak labels to further refine the classifier. Applied on a real-world dataset resulting from the automated visual inspection of bridges, our proposed method is able to save more than 50\% of annotators' time when compared to manual annotation of defects.

Mattia Rigotti, Nicholas Thumiger, Thomas Frick · ibm-research

Adapting transformer positional encoding to meshes and graph-structured data presents significant computational challenges: exact spectral methods require cubic-complexity eigendecomposition and can inadvertently break gauge invariance through numerical solver artifacts, while efficient approximate methods sacrifice gauge symmetry by design. Both failure modes cause catastrophic generalization in inductive learning, where models trained with one set of numerical choices fail when encountering different spectral decompositions of similar graphs or discretizations of the same mesh. We propose GIST (Gauge-Invariant Spectral Transformers), a new graph transformer architecture that resolves this challenge by achieving end-to-end $\mathcal{O}(N)$ complexity through random projections while algorithmically preserving gauge invariance via inner-product-based attention on the projected embeddings. We prove GIST achieves discretization-invariant learning with bounded mismatch error, enabling parameter transfer across arbitrary mesh resolutions for neural operator applications. Empirically, GIST matches state-of-the-art on standard graph benchmarks (e.g., achieving 99.50% micro-F1 on PPI) while uniquely scaling to mesh-based Neural Operator benchmarks with up to 750K nodes, achieving state-of-the-art aerodynamic prediction on the challenging DrivAerNet and DrivAerNet++ datasets.

Niccolo Avogaro, Nayanika Debnath, Li Mi et al. · ibm-research

Despite recent successes, test-time scaling - i.e., dynamically expanding the token budget during inference as needed - remains brittle for vision-language models (VLMs): unstructured chains-of-thought about images entangle perception and reasoning, leading to long, disorganized contexts where small perceptual mistakes may cascade into completely wrong answers. Moreover, expensive reinforcement learning with hand-crafted rewards is required to achieve good performance. Here, we introduce SPARC (Separating Perception And Reasoning Circuits), a modular framework that explicitly decouples visual perception from reasoning. Inspired by sequential sensory-to-cognitive processing in the brain, SPARC implements a two-stage pipeline where the model first performs explicit visual search to localize question-relevant regions, then conditions its reasoning on those regions to produce the final answer. This separation enables independent test-time scaling with asymmetric compute allocation (e.g., prioritizing perceptual processing under distribution shift), supports selective optimization (e.g., improving the perceptual stage alone when it is the bottleneck for end-to-end performance), and accommodates compressed contexts by running global search at lower image resolutions and allocating high-resolution processing only to selected regions, thereby reducing total visual tokens count and compute. Across challenging visual reasoning benchmarks, SPARC outperforms monolithic baselines and strong visual-grounding approaches. For instance, SPARC improves the accuracy of Qwen3VL-4B on the $V^*$ VQA benchmark by 6.7 percentage points, and it surpasses "thinking with images" by 4.6 points on a challenging OOD task despite requiring a 200$\times$ lower token budget.

Nicola Farronato, Niccolo Avogaro, Thomas Frick et al.

Automated structural health monitoring is essential to prevent catastrophic infrastructure failures. Precise, pixel-level defect segmentation is needed to accurately assess structural integrity, but progress in defect segmentation for civil infrastructures has been held back by an extreme scarcity of data, which requires costly expert annotation. The need for data is accentuated by algorithmic hurdles intrinsic to the problem, including center-bias and the need to rely more on shape when inspecting nearly textureless building materials. To remove the bottleneck, we introduce Cracks in the Foundation (CiF), the largest and most detailed civil infrastructure (instance) segmentation dataset to date, comprising $\approx$150,000 high-resolution images meticulously curated over five years in collaboration with civil engineering experts. With the help of this unprecedented data source, we expose a blind spot of current visual AI: despite the advent of promptable Foundation Models (FMs) and Vision Language Models (VLMs), and despite the impressive abilities of today's specialised segmentation models, it turns out that dense image understanding in the built environment is nowhere near solved. Our evaluations indicate that even the most recent zero-shot FMs face significant challenges when deployed on real-world infrastructure and even the performance of specialised models with domain-specific supervision plateaus at $\approx$25% mAP. CiF establishes inspection of civil infrastructure, an elementary and seemingly easy perceptual task, as an open challenge that reveals fundamental weaknesses of present-day models trained predominantly on internet images, literally and figuratively highlighting cracks in the current foundation model paradigm.

Brown Ebouky, Andrea Bartezzaghi, Mattia Rigotti · ibm-research

The recent advent of reasoning models like OpenAI's o1 was met with excited speculation by the AI community about the mechanisms underlying these capabilities in closed models, followed by a rush of replication efforts, particularly from the open source community. These speculations were largely settled by the demonstration from DeepSeek-R1 that chains-of-thought and reinforcement learning (RL) can effectively replicate reasoning on top of base LLMs. However, it remains valuable to explore alternative methods for theoretically eliciting reasoning that could help elucidate the underlying mechanisms, as well as providing additional methods that may offer complementary benefits. Here, we build on the long-standing literature in cognitive psychology and cognitive architectures, which postulates that reasoning arises from the orchestrated, sequential execution of a set of modular, predetermined cognitive operations. Crucially, we implement this key idea within a modern agentic tool-calling framework. In particular, we endow an LLM with a small set of "cognitive tools" encapsulating specific reasoning operations, each executed by the LLM itself. Surprisingly, this simple strategy results in considerable gains in performance on standard mathematical reasoning benchmarks compared to base LLMs, for both closed and open-weight models. For instance, providing our "cognitive tools" to GPT-4.1 increases its pass@1 performance on AIME2024 from 32% to 53%, even surpassing the performance of o1-preview. In addition to its practical implications, this demonstration contributes to the debate regarding the role of post-training methods in eliciting reasoning in LLMs versus the role of inherent capabilities acquired during pre-training, and whether post-training merely uncovers these latent abilities.

Rong Zhu, Mattia Rigotti

Designing efficient exploration is central to Reinforcement Learning due to the fundamental problem posed by the exploration-exploitation dilemma. Bayesian exploration strategies like Thompson Sampling resolve this trade-off in a principled way by modeling and updating the distribution of the parameters of the action-value function, the outcome model of the environment. However, this technique becomes infeasible for complex environments due to the computational intractability of maintaining probability distributions over parameters of outcome models of corresponding complexity. Moreover, the approximation techniques introduced to mitigate this issue typically result in poor exploration-exploitation trade-offs, as observed in the case of deep neural network models with approximate posterior methods that have been shown to underperform in the deep bandit scenario. In this paper we introduce Sample Average Uncertainty (SAU), a simple and efficient uncertainty measure for contextual bandits. While Bayesian approaches like Thompson Sampling estimate outcomes uncertainty indirectly by first quantifying the variability over the parameters of the outcome model, SAU is a frequentist approach that directly estimates the uncertainty of the outcomes based on the value predictions. Importantly, we show theoretically that the uncertainty measure estimated by SAU asymptotically matches the uncertainty provided by Thompson Sampling, as well as its regret bounds. Because of its simplicity SAU can be seamlessly applied to deep contextual bandits as a very scalable drop-in replacement for epsilon-greedy exploration. We confirm empirically our theory by showing that SAU-based exploration outperforms current state-of-the-art deep Bayesian bandit methods on several real-world datasets at modest computation cost. Code is available at \url{https://github.com/ibm/sau-explore}.

Inkit Padhi, Yair Schiff, Igor Melnyk et al.

Tabular datasets are ubiquitous in data science applications. Given their importance, it seems natural to apply state-of-the-art deep learning algorithms in order to fully unlock their potential. Here we propose neural network models that represent tabular time series that can optionally leverage their hierarchical structure. This results in two architectures for tabular time series: one for learning representations that is analogous to BERT and can be pre-trained end-to-end and used in downstream tasks, and one that is akin to GPT and can be used for generation of realistic synthetic tabular sequences. We demonstrate our models on two datasets: a synthetic credit card transaction dataset, where the learned representations are used for fraud detection and synthetic data generation, and on a real pollution dataset, where the learned encodings are used to predict atmospheric pollutant concentrations. Code and data are available at https://github.com/IBM/TabFormer.

Youssef Mroueh, Mattia Rigotti

We introduce Unbalanced Sobolev Descent (USD), a particle descent algorithm for transporting a high dimensional source distribution to a target distribution that does not necessarily have the same mass. We define the Sobolev-Fisher discrepancy between distributions and show that it relates to advection-reaction transport equations and the Wasserstein-Fisher-Rao metric between distributions. USD transports particles along gradient flows of the witness function of the Sobolev-Fisher discrepancy (advection step) and reweighs the mass of particles with respect to this witness function (reaction step). The reaction step can be thought of as a birth-death process of the particles with rate of growth proportional to the witness function. When the Sobolev-Fisher witness function is estimated in a Reproducing Kernel Hilbert Space (RKHS), under mild assumptions we show that USD converges asymptotically (in the limit of infinite particles) to the target distribution in the Maximum Mean Discrepancy (MMD) sense. We then give two methods to estimate the Sobolev-Fisher witness with neural networks, resulting in two Neural USD algorithms. The first one implements the reaction step with mirror descent on the weights, while the second implements it through a birth-death process of particles. We show on synthetic examples that USD transports distributions with or without conservation of mass faster than previous particle descent algorithms, and finally demonstrate its use for molecular biology analyses where our method is naturally suited to match developmental stages of populations of differentiating cells based on their single-cell RNA sequencing profile. Code is available at https://github.com/ibm/usd .

Youssef Mroueh, Tom Sercu, Mattia Rigotti et al.

We propose the Sobolev Independence Criterion (SIC), an interpretable dependency measure between a high dimensional random variable X and a response variable Y . SIC decomposes to the sum of feature importance scores and hence can be used for nonlinear feature selection. SIC can be seen as a gradient regularized Integral Probability Metric (IPM) between the joint distribution of the two random variables and the product of their marginals. We use sparsity inducing gradient penalties to promote input sparsity of the critic of the IPM. In the kernel version we show that SIC can be cast as a convex optimization problem by introducing auxiliary variables that play an important role in feature selection as they are normalized feature importance scores. We then present a neural version of SIC where the critic is parameterized as a homogeneous neural network, improving its representation power as well as its interpretability. We conduct experiments validating SIC for feature selection in synthetic and real-world experiments. We show that SIC enables reliable and interpretable discoveries, when used in conjunction with the holdout randomization test and knockoffs to control the False Discovery Rate. Code is available at http://github.com/ibm/sic.

Brown Ebouky, Gabriele Carrino, Niccolo Avogaro et al.

Human visual reasoning is governed by active vision, a process where metacognitive control drives top-down goal-directed attention, dynamically routing foveal focus toward task-relevant details while maintaining peripheral awareness of the global scene. In contrast, modern Vision-Language Models (VLMs) process visual information passively, relying on the static accumulation of massive token contexts that dilute spatial reasoning and induce linguistic hallucinations. Here we propose the following paradigm shift: GazeVLM, a multimodal architecture that internalizes this metacognitive oversight over its deployment of attention resources directly into the reasoning loop. By empowering the VLM to autonomously generate gaze tokens ($\texttt{<LOOK>}$), GazeVLM establishes a top-down control mechanism over its own causal attention mask. The model dynamically dictates its focal intent, triggering a continuous suppression bias that dampens irrelevant visual features, implementing spatial selective attention and simulating foveal fixation. Once local reasoning concludes, the bias lifts, seamlessly restoring the global view. This architecture enables the model to fluidly transition between global spatial awareness and localized focal reasoning without relying on external agentic contraptions like cropping tools, or inflating the context window with additional visual tokens derived from localized visual patches. Trained with a bespoke Group Relative Policy Optimization (GRPO) procedure that rewards valid grounding, our 4B-parameter GazeVLM delivers strong high-resolution multimodal reasoning performance, surpassing state-of-the-art VLMs in its parameter class by nearly 4% and agentic multimodal pipelines built around thinking with images by more than 5% on HRBench-4k and HRBench-8k.

Youssef Mroueh, Nicolas Dupuis, Brian Belgodere et al. · ibm-research

We revisit Group Relative Policy Optimization (GRPO) in both on-policy and off-policy optimization regimes. Our motivation comes from recent work on off-policy Proximal Policy Optimization (PPO), which improves training stability, sampling efficiency, and memory usage. In addition, a recent analysis of GRPO suggests that estimating the advantage function with off-policy samples could be beneficial. Building on these observations, we adapt GRPO to the off-policy setting. We show that both on-policy and off-policy GRPO objectives yield an improvement in the reward. This result motivates the use of clipped surrogate objectives in the off-policy version of GRPO. We then compare the empirical performance of reinforcement learning with verifiable rewards in post-training using both GRPO variants. Our results show that off-policy GRPO either significantly outperforms or performs on par with its on-policy counterpart.

Harold Benoit, Liangze Jiang, Andrei Atanov et al. · ibm-research

Supervised learning datasets may contain multiple cues that explain the training set equally well, i.e., learning any of them would lead to the correct predictions on the training data. However, many of them can be spurious, i.e., lose their predictive power under a distribution shift and consequently fail to generalize to out-of-distribution (OOD) data. Recently developed "diversification" methods (Lee et al., 2023; Pagliardini et al., 2023) approach this problem by finding multiple diverse hypotheses that rely on different features. This paper aims to study this class of methods and identify the key components contributing to their OOD generalization abilities. We show that (1) diversification methods are highly sensitive to the distribution of the unlabeled data used for diversification and can underperform significantly when away from a method-specific sweet spot. (2) Diversification alone is insufficient for OOD generalization. The choice of the used learning algorithm, e.g., the model's architecture and pretraining, is crucial. In standard experiments (classification on Waterbirds and Office-Home datasets), using the second-best choice leads to an up to 20\% absolute drop in accuracy. (3) The optimal choice of learning algorithm depends on the unlabeled data and vice versa i.e. they are co-dependent. (4) Finally, we show that, in practice, the above pitfalls cannot be alleviated by increasing the number of diverse hypotheses, the major feature of diversification methods. These findings provide a clearer understanding of the critical design factors influencing the OOD generalization abilities of diversification methods. They can guide practitioners in how to use the existing methods best and guide researchers in developing new, better ones.

Niccolo Avogaro, Thomas Frick, Mattia Rigotti et al. · ibm-research

Large Vision-Language Models (VLMs) are increasingly being regarded as foundation models that can be instructed to solve diverse tasks by prompting, without task-specific training. We examine the seemingly obvious question: how to effectively prompt VLMs for semantic segmentation. To that end, we systematically evaluate the segmentation performance of several recent models guided by either text or visual prompts on the out-of-distribution MESS dataset collection. We introduce a scalable prompting scheme, few-shot prompted semantic segmentation, inspired by open-vocabulary segmentation and few-shot learning. It turns out that VLMs lag far behind specialist models trained for a specific segmentation task, by about 30% on average on the Intersection-over-Union metric. Moreover, we find that text prompts and visual prompts are complementary: each one of the two modes fails on many examples that the other one can solve. Our analysis suggests that being able to anticipate the most effective prompt modality can lead to a 11% improvement in performance. Motivated by our findings, we propose PromptMatcher, a remarkably simple training-free baseline that combines both text and visual prompts, achieving state-of-the-art results outperforming the best text-prompted VLM by 2.5%, and the top visual-prompted VLM by 3.5% on few-shot prompted semantic segmentation.

Nicola Farronato, Florian Scheidegger, Mattia Rigotti et al. · ibm-research

The Segment Anything Model 2 (SAM2) has gained significant attention as a foundational approach for promptable image and video segmentation. However, its expensive computational and memory consumption poses a severe challenge for its application in resource-constrained scenarios. In this paper, we propose an accurate low-bit quantization method for efficient SAM2, termed Q-SAM2. To address the performance degradation caused by the singularities in weight and activation distributions during quantization, Q-SAM2 introduces two novel technical contributions. We first introduce a linear layer calibration method for low-bit initialization of SAM2, which minimizes the Frobenius norm over a small image batch to reposition weight distributions for improved quantization. We then propose a Quantization-Aware Training (QAT) pipeline that applies clipping to suppress outliers and allows the network to adapt to quantization thresholds during training. Our comprehensive experiments demonstrate that Q-SAM2 allows for highly accurate inference while substantially improving efficiency. Both quantitative and visual results show that our Q-SAM2 surpasses existing state-of-the-art general quantization schemes, especially for ultra-low 2-bit quantization. While designed for quantization-aware training, our proposed calibration technique also proves effective in post-training quantization, achieving up to a 66% mIoU accuracy improvement over non-calibrated models.

Markus Pobitzer, Filip Janicki, Mattia Rigotti et al. · ibm-research

Instance segmentation datasets play a crucial role in training accurate and robust computer vision models. However, obtaining accurate mask annotations to produce high-quality segmentation datasets is a costly and labor-intensive process. In this work, we show how this issue can be mitigated by starting with small annotated instance segmentation datasets and augmenting them to effectively obtain a sizeable annotated dataset. We achieve that by creating variations of the available annotated object instances in a way that preserves the provided mask annotations, thereby resulting in new image-mask pairs to be added to the set of annotated images. Specifically, we generate new images using a diffusion-based inpainting model to fill out the masked area with a desired object class by guiding the diffusion through the object outline. We show that the object outline provides a simple, but also reliable and convenient training-free guidance signal for the underlying inpainting model that is often sufficient to fill out the mask with an object of the correct class without further text guidance and preserve the correspondence between generated images and the mask annotations with high precision. Our experimental results reveal that our method successfully generates realistic variations of object instances, preserving their shape characteristics while introducing diversity within the augmented area. We also show that the proposed method can naturally be combined with text guidance and other image augmentation techniques.

Jannis Fleckenstein, David Kreismann, Tamara Rosemary Govindasamy et al. · ibm-research

As urbanization and climate change progress, urban heat island effects are becoming more frequent and severe. To formulate effective mitigation plans, cities require detailed air temperature data, yet conventional machine learning models with limited data often produce inaccurate predictions, particularly in underserved areas. Geospatial foundation models trained on global unstructured data offer a promising alternative by demonstrating strong generalization and requiring only minimal fine-tuning. In this study, an empirical ground truth of urban heat patterns is established by quantifying cooling effects from green spaces and benchmarking them against model predictions to evaluate the model's accuracy. The foundation model is subsequently fine-tuned to predict land surface temperatures under future climate scenarios, and its practical value is demonstrated through a simulated inpainting that highlights its role for mitigation support. The results indicate that foundation models offer a powerful way for evaluating urban heat island mitigation strategies in data-scarce regions to support more climate-resilient cities.

Niccolo Avogaro, Thomas Frick, Yagmur G. Cinar et al. · ibm-research

Large-scale pretrained vision backbones have transformed computer vision by providing powerful feature extractors that enable various downstream tasks, including training-free approaches like visual prompting for semantic segmentation. Despite their success in generic scenarios, these models often fall short when applied to specialized technical domains where the visual features differ significantly from their training distribution. To bridge this gap, we introduce VP Lab, a comprehensive iterative framework that enhances visual prompting for robust segmentation model development. At the core of VP Lab lies E-PEFT, a novel ensemble of parameter-efficient fine-tuning techniques specifically designed to adapt our visual prompting pipeline to specific domains in a manner that is both parameter- and data-efficient. Our approach not only surpasses the state-of-the-art in parameter-efficient fine-tuning for the Segment Anything Model (SAM), but also facilitates an interactive, near-real-time loop, allowing users to observe progressively improving results as they experiment within the framework. By integrating E-PEFT with visual prompting, we demonstrate a remarkable 50\% increase in semantic segmentation mIoU performance across various technical datasets using only 5 validated images, establishing a new paradigm for fast, efficient, and interactive model deployment in new, challenging domains. This work comes in the form of a demonstration.

Gabriel Rioux, Apoorva Nitsure, Mattia Rigotti et al.

Stochastic dominance is an important concept in probability theory, econometrics and social choice theory for robustly modeling agents' preferences between random outcomes. While many works have been dedicated to the univariate case, little has been done in the multivariate scenario, wherein an agent has to decide between different multivariate outcomes. By exploiting a characterization of multivariate first stochastic dominance in terms of couplings, we introduce a statistic that assesses multivariate almost stochastic dominance under the framework of Optimal Transport with a smooth cost. Further, we introduce an entropic regularization of this statistic, and establish a central limit theorem (CLT) and consistency of the bootstrap procedure for the empirical statistic. Armed with this CLT, we propose a hypothesis testing framework as well as an efficient implementation using the Sinkhorn algorithm. We showcase our method in comparing and benchmarking Large Language Models that are evaluated on multiple metrics. Our multivariate stochastic dominance test allows us to capture the dependencies between the metrics in order to make an informed and statistically significant decision on the relative performance of the models.

Igor Melnyk, Youssef Mroueh, Brian Belgodere et al.

Current LLM alignment techniques use pairwise human preferences at a sample level, and as such, they do not imply an alignment on the distributional level. We propose in this paper Alignment via Optimal Transport (AOT), a novel method for distributional preference alignment of LLMs. AOT aligns LLMs on unpaired preference data by making the reward distribution of the positive samples stochastically dominant in the first order on the distribution of negative samples. We introduce a convex relaxation of this first-order stochastic dominance and cast it as an optimal transport problem with a smooth and convex cost. Thanks to the one-dimensional nature of the resulting optimal transport problem and the convexity of the cost, it has a closed-form solution via sorting on empirical measures. We fine-tune LLMs with this AOT objective, which enables alignment by penalizing the violation of the stochastic dominance of the reward distribution of the positive samples on the reward distribution of the negative samples. We analyze the sample complexity of AOT by considering the dual of the OT problem and show that it converges at the parametric rate. Empirically, we show on a diverse set of alignment datasets and LLMs that AOT leads to state-of-the-art models in the 7B family of models when evaluated with Open LLM Benchmarks and AlpacaEval.

Takuya Ito, Soham Dan, Mattia Rigotti et al.

The advent of the Transformer has led to the development of large language models (LLM), which appear to demonstrate human-like capabilities. To assess the generality of this class of models and a variety of other base neural network architectures to multimodal domains, we evaluated and compared their capacity for multimodal generalization. We introduce a multimodal question-answer benchmark to evaluate three specific types of out-of-distribution (OOD) generalization performance: distractor generalization (generalization in the presence of distractors), systematic compositional generalization (generalization to new task permutations), and productive compositional generalization (generalization to more complex tasks structures). We found that across model architectures (e.g., RNNs, Transformers, Perceivers, etc.), models with multiple attention layers, or models that leveraged cross-attention mechanisms between input domains, fared better. Our positive results demonstrate that for multimodal distractor and systematic generalization, either cross-modal attention or models with deeper attention layers are key architectural features required to integrate multimodal inputs. On the other hand, neither of these architectural features led to productive generalization, suggesting fundamental limitations of existing architectures for specific types of multimodal generalization. These results demonstrate the strengths and limitations of specific architectural components underlying modern neural models for multimodal reasoning. Finally, we provide Generic COG (gCOG), a configurable benchmark with several multimodal generalization splits, for future studies to explore.

Nicolas Deutschmann, Mattia Rigotti, Maria Rodriguez Martinez

Conformal regression provides prediction intervals with global coverage guarantees, but often fails to capture local error distributions, leading to non-homogeneous coverage. We address this with a new adaptive method based on rescaling conformal scores with an estimate of local score distribution, inspired by the Jackknife+ method, which enables the use of calibration data in conformal scores without breaking calibration-test exchangeability. Our approach ensures formal global coverage guarantees and is supported by new theoretical results on local coverage, including an a posteriori bound on any calibration score. The strength of our approach lies in achieving local coverage without sacrificing calibration set size, improving the applicability of conformal prediction intervals in various settings. As a result, our method provides prediction intervals that outperform previous methods, particularly in the low-data regime, making it especially relevant for real-world applications such as healthcare and biomedical domains where uncertainty needs to be quantified accurately despite low sample data.

Pierre Dognin, Igor Melnyk, Youssef Mroueh et al.

Image captioning has recently demonstrated impressive progress largely owing to the introduction of neural network algorithms trained on curated dataset like MS-COCO. Often work in this field is motivated by the promise of deployment of captioning systems in practical applications. However, the scarcity of data and contexts in many competition datasets renders the utility of systems trained on these datasets limited as an assistive technology in real-world settings, such as helping visually impaired people navigate and accomplish everyday tasks. This gap motivated the introduction of the novel VizWiz dataset, which consists of images taken by the visually impaired and captions that have useful, task-oriented information. In an attempt to help the machine learning computer vision field realize its promise of producing technologies that have positive social impact, the curators of the VizWiz dataset host several competitions, including one for image captioning. This work details the theory and engineering from our winning submission to the 2020 captioning competition. Our work provides a step towards improved assistive image captioning systems.

Pierre Dognin, Igor Melnyk, Youssef Mroueh et al.

Image captioning systems have made substantial progress, largely due to the availability of curated datasets like Microsoft COCO or Vizwiz that have accurate descriptions of their corresponding images. Unfortunately, scarce availability of such cleanly labeled data results in trained algorithms producing captions that can be terse and idiosyncratically specific to details in the image. We propose a new technique, cooperative distillation that combines clean curated datasets with the web-scale automatically extracted captions of the Google Conceptual Captions dataset (GCC), which can have poor descriptions of images, but is abundant in size and therefore provides a rich vocabulary resulting in more expressive captions.

Rong Zhu, Mattia Rigotti

The Q-learning algorithm is known to be affected by the maximization bias, i.e. the systematic overestimation of action values, an important issue that has recently received renewed attention. Double Q-learning has been proposed as an efficient algorithm to mitigate this bias. However, this comes at the price of an underestimation of action values, in addition to increased memory requirements and a slower convergence. In this paper, we introduce a new way to address the maximization bias in the form of a "self-correcting algorithm" for approximating the maximum of an expected value. Our method balances the overestimation of the single estimator used in conventional Q-learning and the underestimation of the double estimator used in Double Q-learning. Applying this strategy to Q-learning results in Self-correcting Q-learning. We show theoretically that this new algorithm enjoys the same convergence guarantees as Q-learning while being more accurate. Empirically, it performs better than Double Q-learning in domains with rewards of high variance, and it even attains faster convergence than Q-learning in domains with rewards of zero or low variance. These advantages transfer to a Deep Q Network implementation that we call Self-correcting DQN and which outperforms regular DQN and Double DQN on several tasks in the Atari 2600 domain.

Malte J. Rasch, Tayfun Gokmen, Mattia Rigotti et al.

Analog arrays are a promising upcoming hardware technology with the potential to drastically speed up deep learning. Their main advantage is that they compute matrix-vector products in constant time, irrespective of the size of the matrix. However, early convolution layers in ConvNets map very unfavorably onto analog arrays, because kernel matrices are typically small and the constant time operation needs to be sequentially iterated a large number of times, reducing the speed up advantage for ConvNets. Here, we propose to replicate the kernel matrix of a convolution layer on distinct analog arrays, and randomly divide parts of the compute among them, so that multiple kernel matrices are trained in parallel. With this modification, analog arrays execute ConvNets with an acceleration factor that is proportional to the number of kernel matrices used per layer (here tested 16-128). Despite having more free parameters, we show analytically and in numerical experiments that this convolution architecture is self-regularizing and implicitly learns similar filters across arrays. We also report superior performance on a number of datasets and increased robustness to adversarial attacks. Our investigation suggests to revise the notion that mixed analog-digital hardware is not suitable for ConvNets.

Anna Choromanska, Benjamin Cowen, Sadhana Kumaravel et al.

Despite significant recent advances in deep neural networks, training them remains a challenge due to the highly non-convex nature of the objective function. State-of-the-art methods rely on error backpropagation, which suffers from several well-known issues, such as vanishing and exploding gradients, inability to handle non-differentiable nonlinearities and to parallelize weight-updates across layers, and biological implausibility. These limitations continue to motivate exploration of alternative training algorithms, including several recently proposed auxiliary-variable methods which break the complex nested objective function into local subproblems. However, those techniques are mainly offline (batch), which limits their applicability to extremely large datasets, as well as to online, continual or reinforcement learning. The main contribution of our work is a novel online (stochastic/mini-batch) alternating minimization (AM) approach for training deep neural networks, together with the first theoretical convergence guarantees for AM in stochastic settings and promising empirical results on a variety of architectures and datasets.

Daniel Martí, Mattia Rigotti, Mingoo Seok et al.

Neuromorphic engineering combines the architectural and computational principles of systems neuroscience with semiconductor electronics, with the aim of building efficient and compact devices that mimic the synaptic and neural machinery of the brain. Neuromorphic engineering promises extremely low energy consumptions, comparable to those of the nervous system. However, until now the neuromorphic approach has been restricted to relatively simple circuits and specialized functions, rendering elusive a direct comparison of their energy consumption to that used by conventional von Neumann digital machines solving real-world tasks. Here we show that a recent technology developed by IBM can be leveraged to realize neuromorphic circuits that operate as classifiers of complex real-world stimuli. These circuits emulate enough neurons to compete with state-of-the-art classifiers. We also show that the energy consumption of the IBM chip is typically 2 or more orders of magnitude lower than that of conventional digital machines when implementing classifiers with comparable performance. Moreover, the spike-based dynamics display a trade-off between integration time and accuracy, which naturally translates into algorithms that can be flexibly deployed for either fast and approximate classifications, or more accurate classifications at the mere expense of longer running times and higher energy costs. This work finally proves that the neuromorphic approach can be efficiently used in real-world applications and it has significant advantages over conventional digital devices when energy consumption is considered.