Leveraging Cardiovascular Simulations for In-Vivo Prediction of Cardiac Biomarkers

Whole-body hemodynamics simulators, which model blood flow and pressure waveforms as functions of physiological parameters, are now essential tools for studying cardiovascular systems. However, solving the corresponding inverse problem of mapping observations (e.g., arterial pressure waveforms at specific locations in the arterial network) back to plausible physiological parameters remains challenging. Leveraging recent advances in simulation-based inference, we cast this problem as statistical inference by training an amortized neural posterior estimator on a newly built large dataset of cardiac simulations that we publicly release. To better align simulated data with real-world measurements, we incorporate stochastic elements modeling exogenous effects. The proposed framework can further integrate in-vivo data sources to refine its predictive capabilities on real-world data. In silico, we demonstrate that the proposed framework enables finely quantifying uncertainty associated with individual measurements, allowing trustworthy prediction of four biomarkers of clinical interest--namely Heart Rate, Cardiac Output, Systemic Vascular Resistance, and Left Ventricular Ejection Time--from arterial pressure waveforms and photoplethysmograms. Furthermore, we validate the framework in vivo, where our method accurately captures temporal trends in CO and SVR monitoring on the VitalDB dataset. Finally, the predictive error made by the model monotonically increases with the predicted uncertainty, thereby directly supporting the automatic rejection of unusable measurements.

Controlling Language and Diffusion Models by Transporting Activations

The increasing capabilities of large generative models and their ever more widespread deployment have raised concerns about their reliability, safety, and potential misuse. To address these issues, recent works have proposed to control model generation by steering model activations in order to effectively induce or prevent the emergence of concepts or behaviors in the generated output. In this paper we introduce Activation Transport (AcT), a general framework to steer activations guided by optimal transport theory that generalizes many previous activation-steering works. AcT is modality-agnostic and provides fine-grained control over the model behavior with negligible computational overhead, while minimally impacting model abilities. We experimentally show the effectiveness and versatility of our approach by addressing key challenges in large language models (LLMs) and text-to-image diffusion models (T2Is). For LLMs, we show that AcT can effectively mitigate toxicity, induce arbitrary concepts, and increase their truthfulness. In T2Is, we show how AcT enables fine-grained style control and concept negation.

Sparse Repellency for Shielded Generation in Text-to-image Diffusion Models

The increased adoption of diffusion models in text-to-image generation has triggered concerns on their reliability. Such models are now closely scrutinized under the lens of various metrics, notably calibration, fairness, or compute efficiency. We focus in this work on two issues that arise when deploying these models: a lack of diversity when prompting images, and a tendency to recreate images from the training set. To solve both problems, we propose a method that coaxes the sampled trajectories of pretrained diffusion models to land on images that fall outside of a reference set. We achieve this by adding repellency terms to the diffusion SDE throughout the generation trajectory, which are triggered whenever the path is expected to land too closely to an image in the shielded reference set. Our method is sparse in the sense that these repellency terms are zero and inactive most of the time, and even more so towards the end of the generation trajectory. Our method, named SPELL for sparse repellency, can be used either with a static reference set that contains protected images, or dynamically, by updating the set at each timestep with the expected images concurrently generated within a batch. We show that adding SPELL to popular diffusion models improves their diversity while impacting their FID only marginally, and performs comparatively better than other recent training-free diversity methods. We also demonstrate how SPELL can ensure a shielded generation away from a very large set of protected images by considering all 1.2M images from ImageNet as the protected set.

Simple ReFlow: Improved Techniques for Fast Flow Models

Diffusion and flow-matching models achieve remarkable generative performance but at the cost of many sampling steps, this slows inference and limits applicability to time-critical tasks. The ReFlow procedure can accelerate sampling by straightening generation trajectories. However, ReFlow is an iterative procedure, typically requiring training on simulated data, and results in reduced sample quality. To mitigate sample deterioration, we examine the design space of ReFlow and highlight potential pitfalls in prior heuristic practices. We then propose seven improvements for training dynamics, learning and inference, which are verified with thorough ablation studies on CIFAR10 $32 \times 32$, AFHQv2 $64 \times 64$, and FFHQ $64 \times 64$. Combining all our techniques, we achieve state-of-the-art FID scores (without / with guidance, resp.) for fast generation via neural ODEs: $2.23$ / $1.98$ on CIFAR10, $2.30$ / $1.91$ on AFHQv2, $2.84$ / $2.67$ on FFHQ, and $3.49$ / $1.74$ on ImageNet-64, all with merely $9$ neural function evaluations.

Disentangled Representation Learning through Geometry Preservation with the Gromov-Monge Gap

Learning disentangled representations in an unsupervised manner is a fundamental challenge in machine learning. Solving it may unlock other problems, such as generalization, interpretability, or fairness. While remarkably difficult to solve in general, recent works have shown that disentanglement is provably achievable under additional assumptions that can leverage geometrical constraints, such as local isometry. To use these insights, we propose a novel perspective on disentangled representation learning built on quadratic optimal transport. Specifically, we formulate the problem in the Gromov-Monge setting, which seeks isometric mappings between distributions supported on different spaces. We propose the Gromov-Monge-Gap (GMG), a regularizer that quantifies the geometry-preservation of an arbitrary push-forward map between two distributions supported on different spaces. We demonstrate the effectiveness of GMG regularization for disentanglement on four standard benchmarks. Moreover, we show that geometry preservation can even encourage unsupervised disentanglement without the standard reconstruction objective - making the underlying model decoder-free, and promising a more practically viable and scalable perspective on unsupervised disentanglement.

Graph-Based Captioning: Enhancing Visual Descriptions by Interconnecting Region Captions

Humans describe complex scenes with compositionality, using simple text descriptions enriched with links and relationships. While vision-language research has aimed to develop models with compositional understanding capabilities, this is not reflected yet in existing datasets which, for the most part, still use plain text to describe images. In this work, we propose a new annotation strategy, graph-based captioning (GBC) that describes an image using a labelled graph structure, with nodes of various types. The nodes in GBC are created using, in a first stage, object detection and dense captioning tools nested recursively to uncover and describe entity nodes, further linked together in a second stage by highlighting, using new types of nodes, compositions and relations among entities. Since all GBC nodes hold plain text descriptions, GBC retains the flexibility found in natural language, but can also encode hierarchical information in its edges. We demonstrate that GBC can be produced automatically, using off-the-shelf multimodal LLMs and open-vocabulary detection models, by building a new dataset, GBC10M, gathering GBC annotations for about 10M images of the CC12M dataset. We use GBC10M to showcase the wealth of node captions uncovered by GBC, as measured with CLIP training. We show that using GBC nodes' annotations -- notably those stored in composition and relation nodes -- results in significant performance boost on downstream models when compared to other dataset formats. To further explore the opportunities provided by GBC, we also propose a new attention mechanism that can leverage the entire GBC graph, with encouraging experimental results that show the extra benefits of incorporating the graph structure. Our datasets are released at \url{https://huggingface.co/graph-based-captions}.

Progressive Entropic Optimal Transport Solvers

Optimal transport (OT) has profoundly impacted machine learning by providing theoretical and computational tools to realign datasets. In this context, given two large point clouds of sizes $n$ and $m$ in $\mathbb{R}^d$, entropic OT (EOT) solvers have emerged as the most reliable tool to either solve the Kantorovich problem and output a $n\times m$ coupling matrix, or to solve the Monge problem and learn a vector-valued push-forward map. While the robustness of EOT couplings/maps makes them a go-to choice in practical applications, EOT solvers remain difficult to tune because of a small but influential set of hyperparameters, notably the omnipresent entropic regularization strength $\varepsilon$. Setting $\varepsilon$ can be difficult, as it simultaneously impacts various performance metrics, such as compute speed, statistical performance, generalization, and bias. In this work, we propose a new class of EOT solvers (ProgOT), that can estimate both plans and transport maps. We take advantage of several opportunities to optimize the computation of EOT solutions by dividing mass displacement using a time discretization, borrowing inspiration from dynamic OT formulations, and conquering each of these steps using EOT with properly scheduled parameters. We provide experimental evidence demonstrating that ProgOT is a faster and more robust alternative to standard solvers when computing couplings at large scales, even outperforming neural network-based approaches. We also prove statistical consistency of our approach for estimating optimal transport maps.

Contrasting Multiple Representations with the Multi-Marginal Matching Gap

Learning meaningful representations of complex objects that can be seen through multiple ($k\geq 3$) views or modalities is a core task in machine learning. Existing methods use losses originally intended for paired views, and extend them to $k$ views, either by instantiating $\tfrac12k(k-1)$ loss-pairs, or by using reduced embeddings, following a \textit{one vs. average-of-rest} strategy. We propose the multi-marginal matching gap (M3G), a loss that borrows tools from multi-marginal optimal transport (MM-OT) theory to simultaneously incorporate all $k$ views. Given a batch of $n$ points, each seen as a $k$-tuple of views subsequently transformed into $k$ embeddings, our loss contrasts the cost of matching these $n$ ground-truth $k$-tuples with the MM-OT polymatching cost, which seeks $n$ optimally arranged $k$-tuples chosen within these $n\times k$ vectors. While the exponential complexity $O(n^k$) of the MM-OT problem may seem daunting, we show in experiments that a suitable generalization of the Sinkhorn algorithm for that problem can scale to, e.g., $k=3\sim 6$ views using mini-batches of size $64~\sim128$. Our experiments demonstrate improved performance over multiview extensions of pairwise losses, for both self-supervised and multimodal tasks.

Learning functions on symmetric matrices and point clouds via lightweight invariant features

In this work, we present a mathematical formulation for machine learning of (1) functions on symmetric matrices that are invariant with respect to the action of permutations by conjugation, and (2) functions on point clouds that are invariant with respect to rotations, reflections, and permutations of the points. To achieve this, we construct $O(n^2)$ invariant features derived from generators for the field of rational functions on $n\times n$ symmetric matrices that are invariant under joint permutations of rows and columns. We show that these invariant features can separate all distinct orbits of symmetric matrices except for a measure zero set; such features can be used to universally approximate invariant functions on almost all weighted graphs. For point clouds in a fixed dimension, we prove that the number of invariant features can be reduced, generically without losing expressivity, to $O(n)$, where $n$ is the number of points. We combine these invariant features with DeepSets to learn functions on symmetric matrices and point clouds with varying sizes. We empirically demonstrate the feasibility of our approach on molecule property regression and point cloud distance prediction.

Addressing Misspecification in Simulation-based Inference through Data-driven Calibration

Driven by steady progress in generative modeling, simulation-based inference (SBI) has enabled inference over stochastic simulators. However, recent work has demonstrated that model misspecification can harm SBI's reliability. This work introduces robust posterior estimation (ROPE), a framework that overcomes model misspecification with a small real-world calibration set of ground truth parameter measurements. We formalize the misspecification gap as the solution of an optimal transport problem between learned representations of real-world and simulated observations. Assuming the prior distribution over the parameters of interest is known and well-specified, our method offers a controllable balance between calibrated uncertainty and informative inference under all possible misspecifications of the simulator. Our empirical results on four synthetic tasks and two real-world problems demonstrate that ROPE outperforms baselines and consistently returns informative and calibrated credible intervals.