Samuel Kaski

Quentin Bouniot, Ievgen Redko, Anton Mallasto et al.

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

Amauri H. Souza, Diego Mesquita, Samuel Kaski et al.

Temporal graph networks (TGNs) have gained prominence as models for embedding dynamic interactions, but little is known about their theoretical underpinnings. We establish fundamental results about the representational power and limits of the two main categories of TGNs: those that aggregate temporal walks (WA-TGNs), and those that augment local message passing with recurrent memory modules (MP-TGNs). Specifically, novel constructions reveal the inadequacy of MP-TGNs and WA-TGNs, proving that neither category subsumes the other. We extend the 1-WL (Weisfeiler-Leman) test to temporal graphs, and show that the most powerful MP-TGNs should use injective updates, as in this case they become as expressive as the temporal WL. Also, we show that sufficiently deep MP-TGNs cannot benefit from memory, and MP/WA-TGNs fail to compute graph properties such as girth. These theoretical insights lead us to PINT -- a novel architecture that leverages injective temporal message passing and relative positional features. Importantly, PINT is provably more expressive than both MP-TGNs and WA-TGNs. PINT significantly outperforms existing TGNs on several real-world benchmarks.

Timur Garipov, Sebastiaan De Peuter, Ge Yang et al.

High training costs of generative models and the need to fine-tune them for specific tasks have created a strong interest in model reuse and composition. A key challenge in composing iterative generative processes, such as GFlowNets and diffusion models, is that to realize the desired target distribution, all steps of the generative process need to be coordinated, and satisfy delicate balance conditions. In this work, we propose Compositional Sculpting: a general approach for defining compositions of iterative generative processes. We then introduce a method for sampling from these compositions built on classifier guidance. We showcase ways to accomplish compositional sculpting in both GFlowNets and diffusion models. We highlight two binary operations $\unicode{x2014}$ the harmonic mean ($p_1 \otimes p_2$) and the contrast ($p_1 \unicode{x25D1}\,p_2$) between pairs, and the generalization of these operations to multiple component distributions. We offer empirical results on image and molecular generation tasks.

Petrus Mikkola, Julien Martinelli, Louis Filstroff et al.

Bayesian optimization (BO) is a powerful framework for optimizing black-box, expensive-to-evaluate functions. Over the past decade, many algorithms have been proposed to integrate cheaper, lower-fidelity approximations of the objective function into the optimization process, with the goal of converging towards the global optimum at a reduced cost. This task is generally referred to as multi-fidelity Bayesian optimization (MFBO). However, MFBO algorithms can lead to higher optimization costs than their vanilla BO counterparts, especially when the low-fidelity sources are poor approximations of the objective function, therefore defeating their purpose. To address this issue, we propose rMFBO (robust MFBO), a methodology to make any GP-based MFBO scheme robust to the addition of unreliable information sources. rMFBO comes with a theoretical guarantee that its performance can be bound to its vanilla BO analog, with high controllable probability. We demonstrate the effectiveness of the proposed methodology on a number of numerical benchmarks, outperforming earlier MFBO methods on unreliable sources. We expect rMFBO to be particularly useful to reliably include human experts with varying knowledge within BO processes.

Yogesh Verma, Samuel Kaski, Markus Heinonen et al.

Generating new molecules is fundamental to advancing critical applications such as drug discovery and material synthesis. Flows can generate molecules effectively by inverting the encoding process, however, existing flow models either require artifactual dequantization or specific node/edge orderings, lack desiderata such as permutation invariance, or induce discrepancy between the encoding and the decoding steps that necessitates post hoc validity correction. We circumvent these issues with novel continuous normalizing E(3)-equivariant flows, based on a system of node ODEs coupled as a graph PDE, that repeatedly reconcile locally toward globally aligned densities. Our models can be cast as message-passing temporal networks, and result in superlative performance on the tasks of density estimation and molecular generation. In particular, our generated samples achieve state-of-the-art on both the standard QM9 and ZINC250K benchmarks.

Daolang Huang, Manuel Haussmann, Ulpu Remes et al.

Conditional Neural Processes (CNPs) are a class of metalearning models popular for combining the runtime efficiency of amortized inference with reliable uncertainty quantification. Many relevant machine learning tasks, such as in spatio-temporal modeling, Bayesian Optimization and continuous control, inherently contain equivariances -- for example to translation -- which the model can exploit for maximal performance. However, prior attempts to include equivariances in CNPs do not scale effectively beyond two input dimensions. In this work, we propose Relational Conditional Neural Processes (RCNPs), an effective approach to incorporate equivariances into any neural process model. Our proposed method extends the applicability and impact of equivariant neural processes to higher dimensions. We empirically demonstrate the competitive performance of RCNPs on a large array of tasks naturally containing equivariances.

Mustafa Mert Çelikok, Frans A. Oliehoek, Samuel Kaski

Centaurs are half-human, half-AI decision-makers where the AI's goal is to complement the human. To do so, the AI must be able to recognize the goals and constraints of the human and have the means to help them. We present a novel formulation of the interaction between the human and the AI as a sequential game where the agents are modelled using Bayesian best-response models. We show that in this case the AI's problem of helping bounded-rational humans make better decisions reduces to a Bayes-adaptive POMDP. In our simulated experiments, we consider an instantiation of our framework for humans who are subjectively optimistic about the AI's future behaviour. Our results show that when equipped with a model of the human, the AI can infer the human's bounds and nudge them towards better decisions. We discuss ways in which the machine can learn to improve upon its own limitations as well with the help of the human. We identify a novel trade-off for centaurs in partially observable tasks: for the AI's actions to be acceptable to the human, the machine must make sure their beliefs are sufficiently aligned, but aligning beliefs might be costly. We present a preliminary theoretical analysis of this trade-off and its dependence on task structure.

Tiago da Silva, Bruna Bazaluk, Eliezer de Souza da Silva et al.

Causal discovery (CD) algorithms are notably brittle when data is scarce, inferring unreliable causal relations that may contradict expert knowledge, especially when considering latent confounders. Furthermore, the lack of uncertainty quantification in most CD methods hinders users from diagnosing and refining results. To address these issues, we introduce Ancestral GFlowNets (AGFNs). AGFN samples ancestral graphs (AGs) proportionally to a score-based belief distribution representing our epistemic uncertainty over the causal relationships. Building upon this distribution, we propose an elicitation framework for expert-driven assessment. This framework comprises an optimal experimental design to probe the expert and a scheme to incorporate the obtained feedback into AGFN. Our experiments show that: i) AGFN is competitive against other methods that address latent confounding on both synthetic and real-world datasets; and ii) our design for incorporating feedback from a (simulated) human expert or a Large Language Model (LLM) improves inference quality.

Alexander Nikitin, Samuel Kaski

Predictive maintenance (PdM) is the task of scheduling maintenance operations based on a statistical analysis of the system's condition. We propose a human-in-the-loop PdM approach in which a machine learning system predicts future problems in sets of workstations (computers, laptops, and servers). Our system interacts with domain experts to improve predictions and elicit their knowledge. In our approach, domain experts are included in the loop not only as providers of correct labels, as in traditional active learning, but as a source of explicit decision rule feedback. The system is automated and designed to be easily extended to novel domains, such as maintaining workstations of several organizations. In addition, we develop a simulator for reproducible experiments in a controlled environment and deploy the system in a large-scale case of real-life workstations PdM with thousands of workstations for dozens of companies.

Trung Trinh, Markus Heinonen, Luigi Acerbi et al.

Bayesian neural networks (BNNs) promise improved generalization under covariate shift by providing principled probabilistic representations of epistemic uncertainty. However, weight-based BNNs often struggle with high computational complexity of large-scale architectures and datasets. Node-based BNNs have recently been introduced as scalable alternatives, which induce epistemic uncertainty by multiplying each hidden node with latent random variables, while learning a point-estimate of the weights. In this paper, we interpret these latent noise variables as implicit representations of simple and domain-agnostic data perturbations during training, producing BNNs that perform well under covariate shift due to input corruptions. We observe that the diversity of the implicit corruptions depends on the entropy of the latent variables, and propose a straightforward approach to increase the entropy of these variables during training. We evaluate the method on out-of-distribution image classification benchmarks, and show improved uncertainty estimation of node-based BNNs under covariate shift due to input perturbations. As a side effect, the method also provides robustness against noisy training labels.

Daolang Huang, Louis Filstroff, Petrus Mikkola et al.

Bayesian optimization (BO) is a well-established method to optimize black-box functions whose direct evaluations are costly. In this paper, we tackle the problem of incorporating expert knowledge into BO, with the goal of further accelerating the optimization, which has received very little attention so far. We design a multi-task learning architecture for this task, with the goal of jointly eliciting the expert knowledge and minimizing the objective function. In particular, this allows for the expert knowledge to be transferred into the BO task. We introduce a specific architecture based on Siamese neural networks to handle the knowledge elicitation from pairwise queries. Experiments on various benchmark functions with both simulated and actual human experts show that the proposed method significantly speeds up BO even when the expert knowledge is biased compared to the objective function.

Trung Trinh, Markus Heinonen, Luigi Acerbi et al.

Deep Ensembles (DEs) demonstrate improved accuracy, calibration and robustness to perturbations over single neural networks partly due to their functional diversity. Particle-based variational inference (ParVI) methods enhance diversity by formalizing a repulsion term based on a network similarity kernel. However, weight-space repulsion is inefficient due to over-parameterization, while direct function-space repulsion has been found to produce little improvement over DEs. To sidestep these difficulties, we propose First-order Repulsive Deep Ensemble (FoRDE), an ensemble learning method based on ParVI, which performs repulsion in the space of first-order input gradients. As input gradients uniquely characterize a function up to translation and are much smaller in dimension than the weights, this method guarantees that ensemble members are functionally different. Intuitively, diversifying the input gradients encourages each network to learn different features, which is expected to improve the robustness of an ensemble. Experiments on image classification datasets and transfer learning tasks show that FoRDE significantly outperforms the gold-standard DEs and other ensemble methods in accuracy and calibration under covariate shift due to input perturbations.

Alexander Aushev, Aini Putkonen, Gregoire Clarte et al.

The problem of model selection with a limited number of experimental trials has received considerable attention in cognitive science, where the role of experiments is to discriminate between theories expressed as computational models. Research on this subject has mostly been restricted to optimal experiment design with analytically tractable models. However, cognitive models of increasing complexity, with intractable likelihoods, are becoming more commonplace. In this paper, we propose BOSMOS: an approach to experimental design that can select between computational models without tractable likelihoods. It does so in a data-efficient manner, by sequentially and adaptively generating informative experiments. In contrast to previous approaches, we introduce a novel simulator-based utility objective for design selection, and a new approximation of the model likelihood for model selection. In simulated experiments, we demonstrate that the proposed BOSMOS technique can accurately select models in up to 2 orders of magnitude less time than existing LFI alternatives for three cognitive science tasks: memory retention, sequential signal detection and risky choice.

Alex Hämäläinen, Mustafa Mert Çelikok, Samuel Kaski

Probabilistic user modeling is essential for building machine learning systems in the ubiquitous cases with humans in the loop. However, modern advanced user models, often designed as cognitive behavior simulators, are incompatible with modern machine learning pipelines and computationally prohibitive for most practical applications. We address this problem by introducing widely-applicable differentiable surrogates for bypassing this computational bottleneck; the surrogates enable computationally efficient inference with modern cognitive models. We show experimentally that modeling capabilities comparable to the only available solution, existing likelihood-free inference methods, are achievable with a computational cost suitable for online applications. Finally, we demonstrate how AI-assistants can now use cognitive models for online interaction in a menu-search task, which has so far required hours of computation during interaction.

Joonas Jälkö, Lukas Prediger, Antti Honkela et al.

Differentially private (DP) release of multidimensional statistics typically considers an aggregate sensitivity, e.g. the vector norm of a high-dimensional vector. However, different dimensions of that vector might have widely different magnitudes and therefore DP perturbation disproportionately affects the signal across dimensions. We observe this problem in the gradient release of the DP-SGD algorithm when using it for variational inference (VI), where it manifests in poor convergence as well as high variance in outputs for certain variational parameters, and make the following contributions: (i) We mathematically isolate the cause for the difference in magnitudes between gradient parts corresponding to different variational parameters. Using this as prior knowledge we establish a link between the gradients of the variational parameters, and propose an efficient while simple fix for the problem to obtain a less noisy gradient estimator, which we call $\textit{aligned}$ gradients. This approach allows us to obtain the updates for the covariance parameter of a Gaussian posterior approximation without a privacy cost. We compare this to alternative approaches for scaling the gradients using analytically derived preconditioning, e.g. natural gradients. (ii) We suggest using iterate averaging over the DP parameter traces recovered during the training, to reduce the DP-induced noise in parameter estimates at no additional cost in privacy. Finally, (iii) to accurately capture the additional uncertainty DP introduces to the model parameters, we infer the DP-induced noise from the parameter traces and include that in the learned posteriors to make them $\textit{noise aware}$. We demonstrate the efficacy of our proposed improvements through various experiments on real data.

Ossi Räisä, Joonas Jälkö, Samuel Kaski et al.

While generation of synthetic data under differential privacy (DP) has received a lot of attention in the data privacy community, analysis of synthetic data has received much less. Existing work has shown that simply analysing DP synthetic data as if it were real does not produce valid inferences of population-level quantities. For example, confidence intervals become too narrow, which we demonstrate with a simple experiment. We tackle this problem by combining synthetic data analysis techniques from the field of multiple imputation (MI), and synthetic data generation using noise-aware (NA) Bayesian modeling into a pipeline NA+MI that allows computing accurate uncertainty estimates for population-level quantities from DP synthetic data. To implement NA+MI for discrete data generation using the values of marginal queries, we develop a novel noise-aware synthetic data generation algorithm NAPSU-MQ using the principle of maximum entropy. Our experiments demonstrate that the pipeline is able to produce accurate confidence intervals from DP synthetic data. The intervals become wider with tighter privacy to accurately capture the additional uncertainty stemming from DP noise.

Lukas Prediger, Joonas Jälkö, Antti Honkela et al.

Consider a setting where multiple parties holding sensitive data aim to collaboratively learn population level statistics, but pooling the sensitive data sets is not possible. We propose a framework in which each party shares a differentially private synthetic twin of their data. We study the feasibility of combining such synthetic twin data sets for collaborative learning on real-world health data from the UK Biobank. We discover that parties engaging in the collaborative learning via shared synthetic data obtain more accurate estimates of target statistics compared to using only their local data. This finding extends to the difficult case of small heterogeneous data sets. Furthermore, the more parties participate, the larger and more consistent the improvements become. Finally, we find that data sharing can especially help parties whose data contain underrepresented groups to perform better-adjusted analysis for said groups. Based on our results we conclude that sharing of synthetic twins is a viable method for enabling learning from sensitive data without violating privacy constraints even if individual data sets are small or do not represent the overall population well. The setting of distributed sensitive data is often a bottleneck in biomedical research, which our study shows can be alleviated with privacy-preserving collaborative learning methods.

Roubing Tang, Sabina J. Sloman, Samuel Kaski

In many science and industry settings, a central challenge is designing experiments under time and budget constraints. Bayesian Optimal Experimental Design (BOED) is a paradigm to pick maximally informative designs that has been widely applied to such problems. During training, BOED selects inputs according to a pre-determined acquisition criterion to target informativeness. During testing, the model learned during training encounters a naturally occurring distribution of test samples. This leads to an instance of covariate shift, where the train and test samples are drawn from different distributions (the training samples are not representative of the test distribution). Prior work has shown that in the presence of model misspecification, covariate shift amplifies generalization error. Our first contribution is to provide a mathematical analysis of generalization error in the presence of model misspecification, revealing that, beyond covariate shift, generalization error is also driven by a previously unidentified phenomenon we term error (de-)amplification. We then develop a new acquisition function that mitigates the effects of model misspecification by including terms for representativeness, informativeness, and de-amplification (R-IDeA). Our experimental results demonstrate that the proposed method performs better than methods that target only informativeness, only representativeness, or both.

Manuel Haussmann, Tran Minh Son Le, Viivi Halla-aho et al.

Randomized controlled trials (RCTs) are the accepted standard for treatment effect estimation but they can be infeasible due to ethical reasons and prohibitive costs. Single-arm trials, where all patients belong to the treatment group, can be a viable alternative but require access to an external control group. We propose an identifiable deep latent-variable model for this scenario that can also account for missing covariate observations by modeling their structured missingness patterns. Our method uses amortized variational inference to learn both group-specific and identifiable shared latent representations, which can subsequently be used for {\em (i)} patient matching if treatment outcomes are not available for the treatment group, or for {\em (ii)} direct treatment effect estimation assuming outcomes are available for both groups. We evaluate the model on a public benchmark as well as on a data set consisting of a published RCT study and real-world electronic health records. Compared to previous methods, our results show improved performance both for direct treatment effect estimation as well as for effect estimation via patient matching.

Rafał Karczewski, Samuel Kaski, Markus Heinonen et al.

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.

Robert Loftin, Mustafa Mert Çelikok, Herke van Hoof et al.

In multi-agent problems requiring a high degree of cooperation, success often depends on the ability of the agents to adapt to each other's behavior. A natural solution concept in such settings is the Stackelberg equilibrium, in which the ``leader'' agent selects the strategy that maximizes its own payoff given that the ``follower'' agent will choose their best response to this strategy. Recent work has extended this solution concept to two-player differentiable games, such as those arising from multi-agent deep reinforcement learning, in the form of the \textit{differential} Stackelberg equilibrium. While this previous work has presented learning dynamics which converge to such equilibria, these dynamics are ``coupled'' in the sense that the learning updates for the leader's strategy require some information about the follower's payoff function. As such, these methods cannot be applied to truly decentralised multi-agent settings, particularly ad hoc cooperation, where each agent only has access to its own payoff function. In this work we present ``uncoupled'' learning dynamics based on zeroth-order gradient estimators, in which each agent's strategy update depends only on their observations of the other's behavior. We analyze the convergence of these dynamics in general-sum games, and prove that they converge to differential Stackelberg equilibria under the same conditions as previous coupled methods. Furthermore, we present an online mechanism by which symmetric learners can negotiate leader-follower roles. We conclude with a discussion of the implications of our work for multi-agent reinforcement learning and ad hoc collaboration more generally.

Jianhong Wang, Yang Li, Yuan Zhang et al.

Ad hoc teamwork poses a challenging problem, requiring the design of an agent to collaborate with teammates without prior coordination or joint training. Open ad hoc teamwork (OAHT) further complicates this challenge by considering environments with a changing number of teammates, referred to as open teams. One promising solution in practice to this problem is leveraging the generalizability of graph neural networks to handle an unrestricted number of agents with various agent-types, named graph-based policy learning (GPL). However, its joint Q-value representation over a coordination graph lacks convincing explanations. In this paper, we establish a new theory to understand the representation of the joint Q-value for OAHT and its learning paradigm, through the lens of cooperative game theory. Building on our theory, we propose a novel algorithm named CIAO, based on GPL's framework, with additional provable implementation tricks that can facilitate learning. The demos of experimental results are available on https://sites.google.com/view/ciao2024, and the code of experiments is published on https://github.com/hsvgbkhgbv/CIAO.

Yasir Zubayr Barlas, Sabina J. Sloman, Samuel Kaski

Bayesian optimal experimental design is a principled framework for conducting experiments that leverages Bayesian inference to quantify how much information one can expect to gain from selecting a certain design. However, accurate Bayesian inference relies on the assumption that one's statistical model of the data-generating process is correctly specified. If this assumption is violated, Bayesian methods can lead to poor inference and estimates of information gain. Generalised Bayesian (or Gibbs) inference is a more robust probabilistic inference framework that replaces the likelihood in the Bayesian update by a suitable loss function. In this work, we present Generalised Bayesian Optimal Experimental Design (GBOED), an extension of Gibbs inference to the experimental design setting which achieves robustness in both design and inference. Using an extended information-theoretic framework, we derive a new acquisition function, the Gibbs expected information gain (Gibbs EIG). Our empirical results demonstrate that GBOED enhances robustness to outliers and incorrect assumptions about the outcome noise distribution.

Hao Yu, Haoyu Chen, Yan Jiang et al.

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.

Alexander Nikitin, Letizia Iannucci, Samuel Kaski

Temporally indexed data are essential in a wide range of fields and of interest to machine learning researchers. Time series data, however, are often scarce or highly sensitive, which precludes the sharing of data between researchers and industrial organizations and the application of existing and new data-intensive ML methods. A possible solution to this bottleneck is to generate synthetic data. In this work, we introduce Time Series Generative Modeling (TSGM), an open-source framework for the generative modeling of synthetic time series. TSGM includes a broad repertoire of machine learning methods: generative models, probabilistic, and simulator-based approaches. The framework enables users to evaluate the quality of the produced data from different angles: similarity, downstream effectiveness, predictive consistency, diversity, and privacy. The framework is extensible, which allows researchers to rapidly implement their own methods and compare them in a shareable environment. TSGM was tested on open datasets and in production and proved to be beneficial in both cases. Additionally to the library, the project allows users to employ command line interfaces for synthetic data generation which lowers the entry threshold for those without a programming background.

Markus Heinonen, Maria Osmala, Henrik Mannerström et al.

Metabolic flux balance analyses are a standard tool in analysing metabolic reaction rates compatible with measurements, steady-state and the metabolic reaction network stoichiometry. Flux analysis methods commonly place unrealistic assumptions on fluxes due to the convenience of formulating the problem as a linear programming model, and most methods ignore the notable uncertainty in flux estimates. We introduce a novel paradigm of Bayesian metabolic flux analysis that models the reactions of the whole genome-scale cellular system in probabilistic terms, and can infer the full flux vector distribution of genome-scale metabolic systems based on exchange and intracellular (e.g. 13C) flux measurements, steady-state assumptions, and target function assumptions. The Bayesian model couples all fluxes jointly together in a simple truncated multivariate posterior distribution, which reveals informative flux couplings. Our model is a plug-in replacement to conventional metabolic balance methods, such as flux balance analysis (FBA). Our experiments indicate that we can characterise the genome-scale flux covariances, reveal flux couplings, and determine more intracellular unobserved fluxes in C. acetobutylicum from 13C data than flux variability analysis. The COBRA compatible software is available at github.com/markusheinonen/bamfa

Sohan Seth, Niko Välimäki, Samuel Kaski et al.

Over the recent years, the field of whole metagenome shotgun sequencing has witnessed significant growth due to the high-throughput sequencing technologies that allow sequencing genomic samples cheaper, faster, and with better coverage than before. This technical advancement has initiated the trend of sequencing multiple samples in different conditions or environments to explore the similarities and dissimilarities of the microbial communities. Examples include the human microbiome project and various studies of the human intestinal tract. With the availability of ever larger databases of such measurements, finding samples similar to a given query sample is becoming a central operation. In this paper, we develop a content-based exploration and retrieval method for whole metagenome sequencing samples. We apply a distributed string mining framework to efficiently extract all informative sequence $k$-mers from a pool of metagenomic samples and use them to measure the dissimilarity between two samples. We evaluate the performance of the proposed approach on two human gut metagenome data sets as well as human microbiome project metagenomic samples. We observe significant enrichment for diseased gut samples in results of queries with another diseased sample and very high accuracy in discriminating between different body sites even though the method is unsupervised. A software implementation of the DSM framework is available at https://github.com/HIITMetagenomics/dsm-framework

Yifan Zhu, Sammie Katt, Samuel Kaski

Despite the explosive growth of AI and the technologies built upon it, predicting and inferring the sub-optimal behavior of users or human collaborators remains a critical challenge. In many cases, such behaviors are not a result of irrationality, but rather a rational decision made given inherent cognitive bounds and biased beliefs about the world. In this paper, we formally introduce a class of computational-rational (CR) user models for cognitively-bounded agents acting optimally under biased beliefs. The key novelty lies in explicitly modeling how a bounded memory process leads to a dynamically inconsistent and biased belief state and, consequently, sub-optimal sequential decision-making. We address the challenge of identifying the latent user-specific bound and inferring biased belief states from passive observations on the fly. We argue that for our formalized CR model family with an explicit and parameterized cognitive process, this challenge is tractable. To support our claim, we propose an efficient online inference method based on nested particle filtering that simultaneously tracks the user's latent belief state and estimates the unknown cognitive bound from a stream of observed actions. We validate our approach in a representative navigation task using memory decay as an example of a cognitive bound. With simulations, we show that (1) our CR model generates intuitively plausible behaviors corresponding to different levels of memory capacity, and (2) our inference method accurately and efficiently recovers the ground-truth cognitive bounds from limited observations ($\le 100$ steps). We further demonstrate how this approach provides a principled foundation for developing adaptive AI assistants, enabling adaptive assistance that accounts for the user's memory limitations.

Paul E. Chang, Nasrulloh Loka, Daolang Huang et al.

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.

Daolang Huang, Yujia Guo, Luigi Acerbi et al.

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.

Ali Khoshvishkaie, Petrus Mikkola, Pierre-Alexandre Murena et al.

We introduce a cooperative Bayesian optimization problem for optimizing black-box functions of two variables where two agents choose together at which points to query the function but have only control over one variable each. This setting is inspired by human-AI teamwork, where an AI-assistant helps its human user solve a problem, in this simplest case, collaborative optimization. We formulate the solution as sequential decision-making, where the agent we control models the user as a computationally rational agent with prior knowledge about the function. We show that strategic planning of the queries enables better identification of the global maximum of the function as long as the user avoids excessive exploration. This planning is made possible by using Bayes Adaptive Monte Carlo planning and by endowing the agent with a user model that accounts for conservative belief updates and exploratory sampling of the points to query.

Minttu Alakuijala, Ya Gao, Georgy Ananov et al.

As the general capabilities of artificial intelligence (AI) agents continue to evolve, their ability to learn to master multiple complex tasks through experience remains a key challenge. Current LLM agents, particularly those based on proprietary language models, typically rely on prompts to incorporate knowledge about the target tasks. This approach does not allow the agent to internalize this information and instead relies on ever-expanding prompts to sustain its functionality in diverse scenarios. This resembles a system of notes used by a person affected by anterograde amnesia, the inability to form new memories. In this paper, we propose a novel method to train AI agents to incorporate knowledge and skills for multiple tasks without the need for either cumbersome note systems or prior high-quality demonstration data. Our approach employs an iterative process where the agent collects new experiences, receives corrective feedback from humans in the form of hints, and integrates this feedback into its weights via a context distillation training procedure. We demonstrate the efficacy of our approach by implementing it in a Llama-3-based agent that, after only a few rounds of feedback, outperforms advanced models GPT-4o and DeepSeek-V3 in tasksets requiring correct sequencing of information retrieval, tool use, and question answering.

Xinyu Zhang, Daolang Huang, Samuel Kaski et al.

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.

Conor Hassan, Nasrulloh Loka, Cen-You Li et al.

Transformer-based models for amortized probabilistic inference, such as neural processes, prior-fitted networks, and tabular foundation models, excel at single-pass marginal prediction. However, many real-world applications, from signal interpolation to multi-column tabular predictions, require coherent joint distributions that capture dependencies between predictions. While purely autoregressive architectures efficiently generate such distributions, they sacrifice the flexible set-conditioning that makes these models powerful for meta-learning. Conversely, the standard approach to obtain joint distributions from set-based models requires expensive re-encoding of the entire augmented conditioning set at each autoregressive step. We introduce a causal autoregressive buffer that preserves the advantages of both paradigms. Our approach decouples context encoding from updating the conditioning set. The model processes the context once and caches it. A dynamic buffer then captures target dependencies: as targets are incorporated, they enter the buffer and attend to both the cached context and previously buffered targets. This enables efficient batched autoregressive generation and one-pass joint log-likelihood evaluation. A unified training strategy allows seamless integration of set-based and autoregressive modes at minimal additional cost. Across synthetic functions, EEG signals, cognitive models, and tabular data, our method matches predictive accuracy of strong baselines while delivering up to 20 times faster joint sampling. Our approach combines the efficiency of autoregressive generative models with the representational power of set-based conditioning, making joint prediction practical for transformer-based probabilistic models.

Sabina J. Sloman, Michele Caprio, Samuel Kaski

Uncertainty-aware machine learners, such as Bayesian neural networks, output a quantification of uncertainty instead of a point prediction. In this work, we provide uncertainty-aware learners with a principled framework to characterize, and identify ways to eliminate, errors that arise from reducible (epistemic) uncertainty. We introduce a principled definition of epistemic error, and provide a decompositional epistemic error bound which operates in the very general setting of imperfect multitask learning under distribution shift. In this setting, the training (source) data may arise from multiple tasks, the test (target) data may differ systematically from the source data tasks, and/or the learner may not arrive at an accurate characterization of the source data. Our bound separately attributes epistemic errors to each of multiple aspects of the learning procedure and environment. As corollaries of the general result, we provide epistemic error bounds specialized to the settings of Bayesian transfer learning and distribution shift within $ε$-neighborhoods. We additionally leverage the terms in our bound to provide a novel definition of negative transfer.

Sabina J. Sloman, Julien Martinelli, Samuel Kaski

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.

Hans Moen, Vishnu Raj, Andrius Vabalas et al.

Health registers contain rich information about individuals' health histories. Here our interest lies in understanding how individuals' health trajectories evolve in a nationwide longitudinal dataset with coded features, such as clinical codes, procedures, and drug purchases. We introduce a straightforward approach for training a Transformer-based deep learning model in a way that lets us analyze how individuals' trajectories change over time. This is achieved by modifying the training objective and by applying a causal attention mask. We focus here on a general task of predicting the onset of a range of common diseases in a given future forecast interval. However, instead of providing a single prediction about diagnoses that could occur in this forecast interval, our approach enable the model to provide continuous predictions at every time point up until, and conditioned on, the time of the forecast period. We find that this model performs comparably to other models, including a bi-directional transformer model, in terms of basic prediction performance while at the same time offering promising trajectory modeling properties. We explore a couple of ways to use this model for analyzing health trajectories and aiding in early detection of events that forecast possible later disease onsets. We hypothesize that this method may be helpful in continuous monitoring of peoples' health trajectories and enabling interventions in ongoing health trajectories, as well as being useful in retrospective analyses.

Hossein Abdi, Mingfei Sun, Andi Zhang et al.

Training large models with millions or even billions of parameters from scratch incurs substantial computational costs. Parameter Efficient Fine-Tuning (PEFT) methods, particularly Low-Rank Adaptation (LoRA), address this challenge by adapting only a reduced number of parameters to specific tasks with gradient-based optimizers. In this paper, we cast PEFT as an optimal filtering/state estimation problem and present Low-Rank Kalman Optimizer (LoKO) to estimate the optimal trainable parameters in an online manner. We leverage the low-rank decomposition in LoRA to significantly reduce matrix sizes in Kalman iterations and further capitalize on a diagonal approximation of the covariance matrix to effectively decrease computational complexity from quadratic to linear in the number of trainable parameters. Moreover, we discovered that the initialization of the covariance matrix within the Kalman algorithm and the accurate estimation of the observation noise covariance are the keys in this formulation, and we propose robust approaches that work well across a vast range of well-established computer vision and language models. Our results show that LoKO converges with fewer iterations and yields better performance models compared to commonly used optimizers with LoRA in both image classifications and language tasks. Our study opens up the possibility of leveraging the Kalman filter as an effective optimizer for the online fine-tuning of large models.

Anjie Liu, Jianhong Wang, Samuel Kaski et al.

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.

Zachris Björkman, Jorge Loría, Sophie Wharrie et al.

Bayesian causal discovery benefits from prior information elicited from domain experts, and in heterogeneous domains any prior knowledge would be badly needed. However, so far prior elicitation approaches have assumed a single causal graph and hence are not suited to heterogeneous domains. We propose a causal elicitation strategy for heterogeneous settings, based on Bayesian experimental design (BED) principles, and a variational mixture structure learning (VaMSL) method -- extending the earlier differentiable Bayesian structure learning (DiBS) method -- to iteratively infer mixtures of causal Bayesian networks (CBNs). We construct an informative graph prior incorporating elicited expert feedback in the inference of mixtures of CBNs. Our proposed method successfully produces a set of alternative causal models (mixture components or clusters), and achieves an improved structure learning performance on heterogeneous synthetic data when informed by a simulated expert. Finally, we demonstrate that our approach is capable of capturing complex distributions in a breast cancer database.

Andi Zhang, Xuan Ding, Haofan Wang et al.

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.

Andi Zhang, Xuan Ding, Steven McDonagh et al.

We propose a concept-based adversarial attack framework that extends beyond single-image perturbations by adopting a probabilistic perspective. Rather than modifying a single image, our method operates on an entire concept -- represented by a probabilistic generative model or a set of images -- to generate diverse adversarial examples. Preserving the concept is essential, as it ensures that the resulting adversarial images remain identifiable as instances of the original underlying category or identity. By sampling from this concept-based adversarial distribution, we generate images that maintain the original concept but vary in pose, viewpoint, or background, thereby misleading the classifier. Mathematically, this framework remains consistent with traditional adversarial attacks in a principled manner. Our theoretical and empirical results demonstrate that concept-based adversarial attacks yield more diverse adversarial examples and effectively preserve the underlying concept, while achieving higher attack efficiency.

Jianhong Wang, Yang Li, Samuel Kaski et al.

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.

Daolang Huang, Xinyi Wen, Ayush Bharti et al.

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.

Marshal Arijona Sinaga, Julien Martinelli, Samuel Kaski

Gaussian processes (GPs) are widely used for regression and optimization tasks such as Bayesian optimization (BO) due to their expressiveness and principled uncertainty estimates. However, in settings with large datasets corrupted by outliers, standard GPs and their sparse approximations struggle with computational tractability and robustness. We introduce Robust Computation-aware Gaussian Process (RCaGP), a novel GP model that jointly addresses these challenges by combining a principled treatment of approximation-induced uncertainty with robust generalized Bayesian updating. The key insight is that robustness and approximation-awareness are not orthogonal but intertwined: approximations can exacerbate the impact of outliers, and mitigating one without the other is insufficient. Unlike previous work that focuses narrowly on either robustness or approximation quality, RCaGP combines both in a principled and scalable framework, thus effectively managing both outliers and computational uncertainties introduced by approximations such as low-rank matrix multiplications. Our model ensures more conservative and reliable uncertainty estimates, a property we rigorously demonstrate. Additionally, we establish a robustness property and show that the mean function is key to preserving it, motivating a tailored model selection scheme for robust mean functions. Empirical results confirm that solving these challenges jointly leads to superior performance across both clean and outlier-contaminated settings, both on regression and high-throughput Bayesian optimization benchmarks.

Stephen Menary, Samuel Kaski, Andre Freitas

Recent works have shown that transformers can solve contextual reasoning tasks by internally executing computational graphs called circuits. Circuits often use attention to logically match information from subspaces of the representation, e.g. using position-in-sequence to identify the previous token. In this work, we consider a semantic subspace to be any independent subspace of the latent representation that can fully determine an attention distribution. We show that Pre-Norm, the placement of normalisation layer used by state-of-the-art transformers, violates this ability unless the model learns a strict representation structure of orthogonal spheres. This is because it causes linear subspaces to interfere through their common normalisation factor. Theoretically, we analyse circuit stability by modelling this interference as random noise on the $L_2$-norms of the query/key/value vectors, predicting a phenomenon of circuit collapse when sparse-attention shifts to a different token. Empirically, we investigate the sensitivity of real-world models trained for mathematical addition, observing a 1% rate of circuit collapse when the norms are artificially perturbed by $\lesssim$10%. We contrast Pre-Norm with QKV-Norm, which places normalisation after the attention head's linear operators. Theoretically this relaxes the representational constraints. Empirically we observe comparable in-distribution but worse out-of-distribution performance.

Trung Trinh, Markus Heinonen, Luigi Acerbi et al.

Deep neural networks (DNNs) excel on clean images but struggle with corrupted ones. Incorporating specific corruptions into the data augmentation pipeline can improve robustness to those corruptions but may harm performance on clean images and other types of distortion. In this paper, we introduce an alternative approach that improves the robustness of DNNs to a wide range of corruptions without compromising accuracy on clean images. We first demonstrate that input perturbations can be mimicked by multiplicative perturbations in the weight space. Leveraging this, we propose Data Augmentation via Multiplicative Perturbation (DAMP), a training method that optimizes DNNs under random multiplicative weight perturbations. We also examine the recently proposed Adaptive Sharpness-Aware Minimization (ASAM) and show that it optimizes DNNs under adversarial multiplicative weight perturbations. Experiments on image classification datasets (CIFAR-10/100, TinyImageNet and ImageNet) and neural network architectures (ResNet50, ViT-S/16, ViT-B/16) show that DAMP enhances model generalization performance in the presence of corruptions across different settings. Notably, DAMP is able to train a ViT-S/16 on ImageNet from scratch, reaching the top-1 error of 23.7% which is comparable to ResNet50 without extensive data augmentations.

Tiago da Silva, Luiz Max Carvalho, Amauri Souza et al.

GFlowNets are a promising alternative to MCMC sampling for discrete compositional random variables. Training GFlowNets requires repeated evaluations of the unnormalized target distribution or reward function. However, for large-scale posterior sampling, this may be prohibitive since it incurs traversing the data several times. Moreover, if the data are distributed across clients, employing standard GFlowNets leads to intensive client-server communication. To alleviate both these issues, we propose embarrassingly parallel GFlowNet (EP-GFlowNet). EP-GFlowNet is a provably correct divide-and-conquer method to sample from product distributions of the form $R(\cdot) \propto R_1(\cdot) ... R_N(\cdot)$ -- e.g., in parallel or federated Bayes, where each $R_n$ is a local posterior defined on a data partition. First, in parallel, we train a local GFlowNet targeting each $R_n$ and send the resulting models to the server. Then, the server learns a global GFlowNet by enforcing our newly proposed \emph{aggregating balance} condition, requiring a single communication step. Importantly, EP-GFlowNets can also be applied to multi-objective optimization and model reuse. Our experiments illustrate the EP-GFlowNets's effectiveness on many tasks, including parallel Bayesian phylogenetics, multi-objective multiset, sequence generation, and federated Bayesian structure learning.

Shibei Zhu, Tran Nguyen Le, Samuel Kaski et al.

Real-time collaboration with humans poses challenges due to the different behavior patterns of humans resulting from diverse physical constraints. Existing works typically focus on learning safety constraints for collaboration, or how to divide and distribute the subtasks between the participating agents to carry out the main task. In contrast, we propose to learn a human constraints model that, in addition, considers the diverse behaviors of different human operators. We consider a type of collaboration in a shared-autonomy fashion, where both a human operator and an assistive robot act simultaneously in the same task space that affects each other's actions. The task of the assistive agent is to augment the skill of humans to perform a shared task by supporting humans as much as possible, both in terms of reducing the workload and minimizing the discomfort for the human operator. Therefore, we propose an augmentative assistant agent capable of learning and adapting to human physical constraints, aligning its actions with the ergonomic preferences and limitations of the human operator.

Daolang Huang, Ayush Bharti, Amauri Souza et al.

Simulation-based inference (SBI) methods such as approximate Bayesian computation (ABC), synthetic likelihood, and neural posterior estimation (NPE) rely on simulating statistics to infer parameters of intractable likelihood models. However, such methods are known to yield untrustworthy and misleading inference outcomes under model misspecification, thus hindering their widespread applicability. In this work, we propose the first general approach to handle model misspecification that works across different classes of SBI methods. Leveraging the fact that the choice of statistics determines the degree of misspecification in SBI, we introduce a regularized loss function that penalises those statistics that increase the mismatch between the data and the model. Taking NPE and ABC as use cases, we demonstrate the superior performance of our method on high-dimensional time-series models that are artificially misspecified. We also apply our method to real data from the field of radio propagation where the model is known to be misspecified. We show empirically that the method yields robust inference in misspecified scenarios, whilst still being accurate when the model is well-specified.