arXiv subjects

Samuel Kaski

Publications and source records attributed to Samuel Kaski.

At least 55 records · Page 3Linked to original sources

arXiv2025

A Principle of Targeted Intervention for Multi-Agent Reinforcement Learning

Steering cooperative multi-agent reinforcement learning (MARL) towards desired outcomes is challenging, particularly when the global guidance from a human on the whole multi-agent system is impractical in a large-scale MARL. On the other hand, designing external mechanisms (e.g., intrinsic rewards and human feedback) to coordinate agents mostly relies on empirical studies, lacking a easy-to-use research tool. In this work, we employ multi-agent influence diagrams (MAIDs) as a graphical framework to address the above issues. First, we introduce the concept of MARL interaction paradigms (orthogonal to MARL learning paradigms), using MAIDs to analyze and visualize both unguided self-organization and global guidance mechanisms in MARL. Then, we design a new MARL interaction paradigm, referred to as the targeted intervention paradigm that is applied to only a single targeted agent, so the problem of global guidance can be mitigated. In implementation, we introduce a causal inference technique, referred to as Pre-Strategy Intervention (PSI), to realize the targeted intervention paradigm. Since MAIDs can be regarded as a special class of causal diagrams, a composite desired outcome that integrates the primary task goal and an additional desired outcome can be achieved by maximizing the corresponding causal effect through the PSI. Moreover, the bundled relevance graph analysis of MAIDs provides a tool to identify whether an MARL learning paradigm is workable under the design of an MARL interaction paradigm. In experiments, we demonstrate the effectiveness of our proposed targeted intervention, and verify the result of relevance graph analysis.

cs.AI↗

arXiv2025

Attentive Convolution: Unifying the Expressivity of Self-Attention with Convolutional Efficiency

Self-attention (SA) has become the cornerstone of modern vision backbones for its powerful expressivity over traditional Convolutions (Conv). However, its quadratic complexity remains a critical bottleneck for practical applications. Given that Conv offers linear complexity and strong visual priors, continuing efforts have been made to promote the renaissance of Conv. However, a persistent performance chasm remains, highlighting that these modernizations have not yet captured the intrinsic expressivity that defines SA. In this paper, we re-examine the design of the CNNs, directed by a key question: what principles give SA its edge over Conv? As a result, we reveal two fundamental insights that challenge the long-standing design intuitions in prior research (e.g., Receptive field). The two findings are: (1) \textit{Adaptive routing}: SA dynamically regulates positional information flow according to semantic content, whereas Conv employs static kernels uniformly across all positions. (2) \textit{Lateral inhibition}: SA induces score competition among token weighting, effectively suppressing redundancy and sharpening representations, whereas Conv filters lack such inhibitory dynamics and exhibit considerable redundancy. Based on this, we propose \textit{Attentive Convolution} (ATConv), a principled reformulation of the convolutional operator that intrinsically injects these principles. Interestingly, with only $3\times3$ kernels, ATConv consistently outperforms various SA mechanisms in fundamental vision tasks. Building on ATConv, we introduce AttNet, a CNN family that can attain \textbf{84.4\%} ImageNet-1K Top-1 accuracy with only 27M parameters. In diffusion-based image generation, replacing all SA with the proposed $3\times 3$ ATConv in SiT-XL/2 reduces ImageNet FID by 0.15 in 400k steps with faster sampling. Code is available at: github.com/price112/Attentive-Convolution.

cs.CV↗

arXiv2025

ALINE: Joint Amortization for Bayesian Inference and Active Data Acquisition

Many critical applications, from autonomous scientific discovery to personalized medicine, demand systems that can both strategically acquire the most informative data and instantaneously perform inference based upon it. While amortized methods for Bayesian inference and experimental design offer part of the solution, neither approach is optimal in the most general and challenging task, where new data needs to be collected for instant inference. To tackle this issue, we introduce the Amortized Active Learning and Inference Engine (ALINE), a unified framework for amortized Bayesian inference and active data acquisition. ALINE leverages a transformer architecture trained via reinforcement learning with a reward based on self-estimated information gain provided by its own integrated inference component. This allows it to strategically query informative data points while simultaneously refining its predictions. Moreover, ALINE can selectively direct its querying strategy towards specific subsets of model parameters or designated predictive tasks, optimizing for posterior estimation, data prediction, or a mixture thereof. Empirical results on regression-based active learning, classical Bayesian experimental design benchmarks, and a psychometric model with selectively targeted parameters demonstrate that ALINE delivers both instant and accurate inference along with efficient selection of informative points.

stat.ML↗

arXiv2025

Rethinking Inter-LoRA Orthogonality in Adapter Merging: Insights from Orthogonal Monte Carlo Dropout

We propose Orthogonal Monte Carlo Dropout, a mechanism that enforces strict orthogonality when combining sparse semantic vectors without extra time complexity. Low-Rank Adaptation (LoRA), a popular fine-tuning method for large models, typically trains a module to represent a specific concept such as an object or a style. When multiple LoRA modules are merged, for example to generate an object in a particular style, their outputs (semantic vectors) may interfere with each other. Our method guarantees that merged LoRA modules remain orthogonal and thus free from direct interference. However, empirical analysis reveals that such orthogonality does not lead to the semantic disentanglement highlighted in prior work on compositional adaptation. This finding suggests that inter-LoRA orthogonality alone may be insufficient for achieving true semantic compositionality, prompting a re-examination of its role in adapter merging.

cs.LG↗

arXiv2025

Video-Language Critic: Transferable Reward Functions for Language-Conditioned Robotics

Natural language is often the easiest and most convenient modality for humans to specify tasks for robots. However, learning to ground language to behavior typically requires impractical amounts of diverse, language-annotated demonstrations collected on each target robot. In this work, we aim to separate the problem of what to accomplish from how to accomplish it, as the former can benefit from substantial amounts of external observation-only data, and only the latter depends on a specific robot embodiment. To this end, we propose Video-Language Critic, a reward model that can be trained on readily available cross-embodiment data using contrastive learning and a temporal ranking objective, and use it to score behavior traces from a separate actor. When trained on Open X-Embodiment data, our reward model enables 2x more sample-efficient policy training on Meta-World tasks than a sparse reward only, despite a significant domain gap. Using in-domain data but in a challenging task generalization setting on Meta-World, we further demonstrate more sample-efficient training than is possible with prior language-conditioned reward models that are either trained with binary classification, use static images, or do not leverage the temporal information present in video data.

cs.RO↗

arXiv2025

An Interactive Framework for Finding the Optimal Trade-off in Differential Privacy

Differential privacy (DP) is the standard for privacy-preserving analysis, and introduces a fundamental trade-off between privacy guarantees and model performance. Selecting the optimal balance is a critical challenge that can be framed as a multi-objective optimization (MOO) problem where one first discovers the set of optimal trade-offs (the Pareto front) and then learns a decision-maker's preference over them. While a rich body of work on interactive MOO exists, the standard approach -- modeling the objective functions with generic surrogates and learning preferences from simple pairwise feedback -- is inefficient for DP because it fails to leverage the problem's unique structure: a point on the Pareto front can be generated directly by maximizing accuracy for a fixed privacy level. Motivated by this property, we first derive the shape of the trade-off theoretically, which allows us to model the Pareto front directly and efficiently. To address inefficiency in preference learning, we replace pairwise comparisons with a more informative interaction. In particular, we present the user with hypothetical trade-off curves and ask them to pick their preferred trade-off. Our experiments on differentially private logistic regression and deep transfer learning across six real-world datasets show that our method converges to the optimal privacy-accuracy trade-off with significantly less computational cost and user interaction than baselines.

cs.LG↗

arXiv2025

Virtual Laboratories: Domain-agnostic workflows for research

Many scientific disciplines have traditionally advanced by iterating over hypotheses using labor-intensive trial-and-error, which is a slow and expensive process. Recent advances in computing, digitalization, and machine learning have introduced tools that promise to make scientific research faster by assisting in this iterative process. However, these advances are scattered across disciplines and only loosely connected, with specific computational methods being primarily developed for narrow domain-specific applications. Virtual Laboratories are being proposed as a unified formulation to help researchers navigate this increasingly digital landscape using common AI technologies. While conceptually promising, VLs are not yet widely adopted in practice, and concrete implementations remain limited.This paper explains how the Virtual Laboratory concept can be implemented in practice by introducing the modular software library VAILabs, designed to support scientific discovery. VAILabs provides a flexible workbench and toolbox for a broad range of scientific domains. We outline the design principles and demonstrate a proof-of-concept by mapping three concrete research tasks from differing fields as virtual laboratory workflows.

cs.OH↗

arXiv2025

DroneDiffusion: Robust Quadrotor Dynamics Learning with Diffusion Models

An inherent fragility of quadrotor systems stems from model inaccuracies and external disturbances. These factors hinder performance and compromise the stability of the system, making precise control challenging. Existing model-based approaches either make deterministic assumptions, utilize Gaussian-based representations of uncertainty, or rely on nominal models, all of which often fall short in capturing the complex, multimodal nature of real-world dynamics. This work introduces DroneDiffusion, a novel framework that leverages conditional diffusion models to learn quadrotor dynamics, formulated as a sequence generation task. DroneDiffusion achieves superior generalization to unseen, complex scenarios by capturing the temporal nature of uncertainties and mitigating error propagation. We integrate the learned dynamics with an adaptive controller for trajectory tracking with stability guarantees. Extensive experiments in both simulation and real-world flights demonstrate the robustness of the framework across a range of scenarios, including unfamiliar flight paths and varying payloads, velocities, and wind disturbances.

cs.RO↗

arXiv2025

Proxy-informed Bayesian transfer learning with unknown sources

Generalization outside the scope of one's training data requires leveraging prior knowledge about the effects that transfer, and the effects that don't, between different data sources. Transfer learning is a framework for specifying and refining this knowledge about sets of source (training) and target (prediction) data. A challenging open problem is addressing the empirical phenomenon of negative transfer, whereby the transfer learner performs worse on the target data after taking the source data into account than before. We first introduce a Bayesian perspective on negative transfer, and then a method to address it. The key insight from our formulation is that negative transfer can stem from misspecified prior information about non-transferable causes of the source data. Our proposed method, proxy-informed robust method for probabilistic transfer learning (PROMPT), does not require prior knowledge of the source data (the data sources may be "unknown"). PROMPT is thus applicable when differences between tasks are unobserved, such as in the presence of latent confounders. Moreover, the learner need not have access to observations in the target task (may not have the ability to "fine-tune"), and instead makes use of proxy (indirect) information. Our theoretical results show that the threat of negative transfer does not depend on the informativeness of the proxy information, highlighting the usefulness of PROMPT in cases where only noisy indirect information, such as human feedback, is available.

cs.LG↗

arXiv2025

Shapley Machine: A Game-Theoretic Framework for N-Agent Ad Hoc Teamwork

Open multi-agent systems are increasingly important in modeling real-world applications, such as smart grids, swarm robotics, etc. In this paper, we aim to investigate a recently proposed problem for open multi-agent systems, referred to as n-agent ad hoc teamwork (NAHT), where only a number of agents are controlled. Existing methods tend to be based on heuristic design and consequently lack theoretical rigor and ambiguous credit assignment among agents. To address these limitations, we model and solve NAHT through the lens of cooperative game theory. More specifically, we first model an open multi-agent system, characterized by its value, as an instance situated in a space of cooperative games, generated by a set of basis games. We then extend this space, along with the state space, to accommodate dynamic scenarios, thereby characterizing NAHT. Exploiting the justifiable assumption that basis game values correspond to a sequence of n-step returns with different horizons, we represent the state values for NAHT in a form similar to $λ$-returns. Furthermore, we derive Shapley values to allocate state values to the controlled agents, as credits for their contributions to the ad hoc team. Different from the conventional approach to shaping Shapley values in an explicit form, we shape Shapley values by fulfilling the three axioms uniquely describing them, well defined on the extended game space describing NAHT. To estimate Shapley values in dynamic scenarios, we propose a TD($λ$)-like algorithm. The resulting reinforcement learning (RL) algorithm is referred to as Shapley Machine. To our best knowledge, this is the first time that the concepts from cooperative game theory are directly related to RL concepts. In experiments, we demonstrate the effectiveness of Shapley Machine and verify reasonableness of our theory.

cs.MA↗

arXiv2025

From Alexnet to Transformers: Measuring the Non-linearity of Deep Neural Networks with Affine Optimal Transport

In the last decade, we have witnessed the introduction of several novel deep neural network (DNN) architectures exhibiting ever-increasing performance across diverse tasks. Explaining the upward trend of their performance, however, remains difficult as different DNN architectures of comparable depth and width -- common factors associated with their expressive power -- may exhibit a drastically different performance even when trained on the same dataset. In this paper, we introduce the concept of the non-linearity signature of DNN, the first theoretically sound solution for approximately measuring the non-linearity of deep neural networks. Built upon a score derived from closed-form optimal transport mappings, this signature provides a better understanding of the inner workings of a wide range of DNN architectures and learning paradigms, with a particular emphasis on the computer vision task. We provide extensive experimental results that highlight the practical usefulness of the proposed non-linearity signature and its potential for long-reaching implications. The code for our work is available at https://github.com/qbouniot/AffScoreDeep

cs.LG↗

arXiv2025

Amortized Probabilistic Conditioning for Optimization, Simulation and Inference

Amortized meta-learning methods based on pre-training have propelled fields like natural language processing and vision. Transformer-based neural processes and their variants are leading models for probabilistic meta-learning with a tractable objective. Often trained on synthetic data, these models implicitly capture essential latent information in the data-generation process. However, existing methods do not allow users to flexibly inject (condition on) and extract (predict) this probabilistic latent information at runtime, which is key to many tasks. We introduce the Amortized Conditioning Engine (ACE), a new transformer-based meta-learning model that explicitly represents latent variables of interest. ACE affords conditioning on both observed data and interpretable latent variables, the inclusion of priors at runtime, and outputs predictive distributions for discrete and continuous data and latents. We show ACE's modeling flexibility and performance in diverse tasks such as image completion and classification, Bayesian optimization, and simulation-based inference.

stat.ML↗

arXiv2025

What Ails Generative Structure-based Drug Design: Expressivity is Too Little or Too Much?

Several generative models with elaborate training and sampling procedures have been proposed to accelerate structure-based drug design (SBDD); however, their empirical performance turns out to be suboptimal. We seek to better understand this phenomenon from both theoretical and empirical perspectives. Since most of these models apply graph neural networks (GNNs), one may suspect that they inherit the representational limitations of GNNs. We analyze this aspect, establishing the first such results for protein-ligand complexes. A plausible counterview may attribute the underperformance of these models to their excessive parameterizations, inducing expressivity at the expense of generalization. We investigate this possibility with a simple metric-aware approach that learns an economical surrogate for affinity to infer an unlabelled molecular graph and optimizes for labels conditioned on this graph and molecular properties. The resulting model achieves state-of-the-art results using 100x fewer trainable parameters and affords up to 1000x speedup. Collectively, our findings underscore the need to reassess and redirect the existing paradigm and efforts for SBDD. Code is available at https://github.com/rafalkarczewski/SimpleSBDD.

cs.LG↗

arXiv2025

PABBO: Preferential Amortized Black-Box Optimization

Preferential Bayesian Optimization (PBO) is a sample-efficient method to learn latent user utilities from preferential feedback over a pair of designs. It relies on a statistical surrogate model for the latent function, usually a Gaussian process, and an acquisition strategy to select the next candidate pair to get user feedback on. Due to the non-conjugacy of the associated likelihood, every PBO step requires a significant amount of computations with various approximate inference techniques. This computational overhead is incompatible with the way humans interact with computers, hindering the use of PBO in real-world cases. Building on the recent advances of amortized BO, we propose to circumvent this issue by fully amortizing PBO, meta-learning both the surrogate and the acquisition function. Our method comprises a novel transformer neural process architecture, trained using reinforcement learning and tailored auxiliary losses. On a benchmark composed of synthetic and real-world datasets, our method is several orders of magnitude faster than the usual Gaussian process-based strategies and often outperforms them in accuracy.

stat.ML↗

arXiv2025

Cost-aware simulation-based inference

Simulation-based inference (SBI) is the preferred framework for estimating parameters of intractable models in science and engineering. A significant challenge in this context is the large computational cost of simulating data from complex models, and the fact that this cost often depends on parameter values. We therefore propose \textit{cost-aware SBI methods} which can significantly reduce the cost of existing sampling-based SBI methods, such as neural SBI and approximate Bayesian computation. This is achieved through a combination of rejection and self-normalised importance sampling, which significantly reduces the number of expensive simulations needed. Our approach is studied extensively on models from epidemiology to telecommunications engineering, where we obtain significant reductions in the overall cost of inference.

stat.ML↗

arXiv2025

Misspecification-robust likelihood-free inference in high dimensions

Likelihood-free inference for simulator-based statistical models has developed rapidly from its infancy to a useful tool for practitioners. However, models with more than a handful of parameters still generally remain a challenge for the Approximate Bayesian Computation (ABC) based inference. To advance the possibilities for performing likelihood-free inference in higher dimensional parameter spaces, we introduce an extension of the popular Bayesian optimisation based approach to approximate discrepancy functions in a probabilistic manner which lends itself to an efficient exploration of the parameter space. Our approach achieves computational scalability for higher dimensional parameter spaces by using separate acquisition functions and discrepancies for each parameter. The efficient additive acquisition structure is combined with exponentiated loss -likelihood to provide a misspecification-robust characterisation of the marginal posterior distribution for all model parameters. The method successfully performs computationally efficient inference in a 100-dimensional space on canonical examples and compares favourably to existing modularised ABC methods. We further illustrate the potential of this approach by fitting a bacterial transmission dynamics model to a real data set, which provides biologically coherent results on strain competition in a 30-dimensional parameter space.

stat.CO↗

arXiv2025

Amortized Bayesian Experimental Design for Decision-Making

Many critical decisions, such as personalized medical diagnoses and product pricing, are made based on insights gained from designing, observing, and analyzing a series of experiments. This highlights the crucial role of experimental design, which goes beyond merely collecting information on system parameters as in traditional Bayesian experimental design (BED), but also plays a key part in facilitating downstream decision-making. Most recent BED methods use an amortized policy network to rapidly design experiments. However, the information gathered through these methods is suboptimal for down-the-line decision-making, as the experiments are not inherently designed with downstream objectives in mind. In this paper, we present an amortized decision-aware BED framework that prioritizes maximizing downstream decision utility. We introduce a novel architecture, the Transformer Neural Decision Process (TNDP), capable of instantly proposing the next experimental design, whilst inferring the downstream decision, thus effectively amortizing both tasks within a unified workflow. We demonstrate the performance of our method across several tasks, showing that it can deliver informative designs and facilitate accurate decision-making.

stat.ML↗

arXiv2024

Bayesian Meta-Learning for Improving Generalizability of Health Prediction Models With Similar Causal Mechanisms

Machine learning strategies like multi-task learning, meta-learning, and transfer learning enable efficient adaptation of machine learning models to specific applications in healthcare, such as prediction of various diseases, by leveraging generalizable knowledge across large datasets and multiple domains. In particular, Bayesian meta-learning methods pool data across related prediction tasks to learn prior distributions for model parameters, which are then used to derive models for specific tasks. However, inter- and intra-task variability due to disease heterogeneity and other patient-level differences pose challenges of negative transfer during shared learning and poor generalizability to new patients. We introduce a novel Bayesian meta-learning approach that aims to address this in two key settings: (1) predictions for new patients (same population as the training set) and (2) adapting to new patient populations. Our main contribution is in modeling similarity between causal mechanisms of the tasks, for (1) mitigating negative transfer during training and (2) fine-tuning that pools information from tasks that are expected to aid generalizability. We propose an algorithm for implementing this approach for Bayesian deep learning, and apply it to a case study for stroke prediction tasks using electronic health record data. Experiments for the UK Biobank dataset as the training population demonstrated significant generalizability improvements compared to standard meta-learning, non-causal task similarity measures, and local baselines (separate models for each task). This was assessed for a variety of tasks that considered both new patients from the training population (UK Biobank) and a new population (FinnGen).

cs.LG↗