This study challenges strictly guaranteeing ``dissipativity'' of a dynamical system represented by neural networks learned from given time-series data. Dissipativity is a crucial indicator for dynamical systems that generalizes stability and input-output stability, known to be valid across various systems including robotics, biological systems, and molecular dynamics. By analytically proving the general solution to the nonlinear Kalman-Yakubovich-Popov (KYP) lemma, which is the necessary and sufficient condition for dissipativity, we propose a differentiable projection that transforms any dynamics represented by neural networks into dissipative ones and a learning method for the transformed dynamics. Utilizing the generality of dissipativity, our method strictly guarantee stability, input-output stability, and energy conservation of trained dynamical systems. Finally, we demonstrate the robustness of our method against out-of-domain input through applications to robotic arms and fluid dynamics. Code is https://github.com/kojima-r/DeepDissipativeModel
Uncertainty quantification is essential in decision-making, especially when joint distributions of random variables are involved. While conformal prediction provides distribution-free prediction sets with valid coverage guarantees, it traditionally focuses on single predictions. This paper introduces novel conformal prediction methods for estimating the sum or average of unknown labels over specific index sets. We develop conformal prediction intervals for single target to the prediction interval for sum of multiple targets. Under permutation invariant assumptions, we prove the validity of our proposed method. We also apply our algorithms on class average estimation and path cost prediction tasks, and we show that our method outperforms existing conformalized approaches as well as non-conformal approaches.
Most of the work on learning action models focus on learning the actions' dynamics from input plans. This allows us to specify the valid plans of a planning task. However, very little work focuses on learning action costs, which in turn allows us to rank the different plans. In this paper we introduce a new problem: that of learning the costs of a set of actions such that a set of input plans are optimal under the resulting planning model. To solve this problem we present $LACFIP^k$, an algorithm to learn action's costs from unlabeled input plans. We provide theoretical and empirical results showing how $LACFIP^k$ can successfully solve this task.
We present a decision-theoretic justification for viewing the question of how to best choose where to experiment in order to optimize external validity as a k-median (clustering) problem, a popular problem in computer science and operations research. We present conditions under which minimizing the worst-case, welfare-based regret among all nonrandom schemes that select k sites to experiment is approximately equal - and sometimes exactly equal - to finding the k most central vectors of baseline site-level covariates. The k-median problem can be formulated as a linear integer program. Two empirical applications illustrate the theoretical and computational benefits of the suggested procedure.
Data-driven scientific discovery requires the iterative integration of scientific domain knowledge, statistical expertise, and an understanding of data semantics to make nuanced analytical decisions, e.g., about which variables, transformations, and statistical models to consider. LM-based agents equipped with planning, memory, and code execution capabilities have the potential to support data-driven science. However, evaluating agents on such open-ended tasks is challenging due to multiple valid approaches, partially correct steps, and different ways to express the same decisions. To address these challenges, we present BLADE, a benchmark to automatically evaluate agents' multifaceted approaches to open-ended research questions. BLADE consists of 12 datasets and research questions drawn from existing scientific literature, with ground truth collected from independent analyses by expert data scientists and researchers. To automatically evaluate agent responses, we developed corresponding computational methods to match different representations of analyses to this ground truth. Though language models possess considerable world knowledge, our evaluation shows that they are often limited to basic analyses. However, agents capable of interacting with the underlying data demonstrate improved, but still non-optimal, diversity in their analytical decision making. Our work enables the evaluation of agents for data-driven science and provides researchers deeper insights into agents' analysis approaches.
Double (debiased) machine learning (DML) has seen widespread use in recent years for learning causal/structural parameters, in part due to its flexibility and adaptability to high-dimensional nuisance functions as well as its ability to avoid bias from regularization or overfitting. However, the classic double-debiased framework is only valid asymptotically for a predetermined sample size, thus lacking the flexibility of collecting more data if sharper inference is needed, or stopping data collection early if useful inferences can be made earlier than expected. This can be of particular concern in large scale experimental studies with huge financial costs or human lives at stake, as well as in observational studies where the length of confidence of intervals do not shrink to zero even with increasing sample size due to partial identifiability of a structural parameter. In this paper, we present time-uniform counterparts to the asymptotic DML results, enabling valid inference and confidence intervals for structural parameters to be constructed at any arbitrary (possibly data-dependent) stopping time. We provide conditions which are only slightly stronger than the standard DML conditions, but offer the stronger guarantee for anytime-valid inference. This facilitates the transformation of any existing DML method to provide anytime-valid guarantees with minimal modifications, making it highly adaptable and easy to use. We illustrate our procedure using two instances: a) local average treatment effect in online experiments with non-compliance, and b) partial identification of average treatment effect in observational studies with potential unmeasured confounding.
Recent advances in machine learning have significantly improved prediction accuracy in various applications. However, ensuring the calibration of probabilistic predictions remains a significant challenge. Despite efforts to enhance model calibration, the rigorous statistical evaluation of model calibration remains less explored. In this work, we develop confidence intervals the $\ell_2$ Expected Calibration Error (ECE). We consider top-1-to-$k$ calibration, which includes both the popular notion of confidence calibration as well as full calibration. For a debiased estimator of the ECE, we show asymptotic normality, but with different convergence rates and asymptotic variances for calibrated and miscalibrated models. We develop methods to construct asymptotically valid confidence intervals for the ECE, accounting for this behavior as well as non-negativity. Our theoretical findings are supported through extensive experiments, showing that our methods produce valid confidence intervals with shorter lengths compared to those obtained by resampling-based methods.
Combinatorial assembly uses standardized unit primitives to build objects that satisfy user specifications. This paper studies assembly sequence planning (ASP) for physical combinatorial assembly. Given the shape of the desired object, the goal is to find a sequence of actions for placing unit primitives to build the target object. In particular, we aim to ensure the planned assembly sequence is physically executable. However, ASP for combinatorial assembly is particularly challenging due to its combinatorial nature. To address the challenge, we employ deep reinforcement learning to learn a construction policy for placing unit primitives sequentially to build the desired object. Specifically, we design an online physics-aware action mask that filters out invalid actions, which effectively guides policy learning and ensures violation-free deployment. In the end, we apply the proposed method to Lego assembly with more than 250 3D structures. The experiment results demonstrate that the proposed method plans physically valid assembly sequences to build all structures, achieving a $100\%$ success rate, whereas the best comparable baseline fails more than $40$ structures. Our implementation is available at \url{https://github.com/intelligent-control-lab/PhysicsAwareCombinatorialASP}.
Morphing Attack Detection (MAD) is a relevant topic that aims to detect attempts by unauthorised individuals to access a "valid" identity. One of the main scenarios is printing morphed images and submitting the respective print in a passport application process. Today, small datasets are available to train the MAD algorithm because of privacy concerns and the limitations resulting from the effort associated with the printing and scanning of images at large numbers. In order to improve the detection capabilities and spot such morphing attacks, it will be necessary to have a larger and more realistic dataset representing the passport application scenario with the diversity of devices and the resulting printed scanned or compressed images. Creating training data representing the diversity of attacks is a very demanding task because the training material is developed manually. This paper proposes two different methods based on transfer-transfer for automatically creating digital print/scan face images and using such images in the training of a Morphing Attack Detection algorithm. Our proposed method can reach an Equal Error Rate (EER) of 3.84% and 1.92% on the FRGC/FERET database when including our synthetic and texture-transfer print/scan with 600 dpi to handcrafted images, respectively.
Data-driven surrogate models have shown immense potential as quick, inexpensive approximations to complex numerical and experimental modelling tasks. However, most surrogate models of physical systems do not quantify their uncertainty, rendering their predictions unreliable, requiring further validation. Though Bayesian approximations offer some solace in estimating the error associated with these models, they cannot provide guarantees, and the quality of their inferences depends on the availability of prior information and good approximations to posteriors for complex problems. This is particularly pertinent to multi-variable or spatio-temporal problems. Our work constructs and formalises a conformal prediction framework that satisfies marginal coverage for spatio-temporal predictions in a model-agnostic manner, requiring near-zero computational costs. We provide an extensive empirical study of the application of the framework to ascertain valid error bars that provide guaranteed coverage across the surrogate model's domain of operation. The application scope of our work extends across a large range of spatio-temporal models, from solving partial differential equations to weather forecasting. Through the applications, the paper looks at providing statistically valid error bars for deterministic models, as well as crafting guarantees to the error bars of probabilistic models. Our conformal prediction formalisation provides guaranteed coverage of the surrogate model, regardless of model architecture, and its training regime and is unbothered by the curse of dimensionality.
Large language models (LLMs) have shown remarkable capability in numerous tasks and applications. However, fine-tuning LLMs using high-quality datasets under external supervision remains prohibitively expensive. In response, LLM self-improvement approaches have been vibrantly developed recently. The typical paradigm of LLM self-improvement involves training LLM on self-generated data, part of which may be detrimental and should be filtered out due to the unstable data quality. While current works primarily employs filtering strategies based on answer correctness, in this paper, we demonstrate that filtering out correct but with high distribution shift extent (DSE) samples could also benefit the results of self-improvement. Given that the actual sample distribution is usually inaccessible, we propose a new metric called DS weight to approximate DSE, inspired by the Importance Weighting methods. Consequently, we integrate DS weight with self-consistency to comprehensively filter the self-generated samples and fine-tune the language model. Experiments show that with only a tiny valid set (up to 5\% size of the training set) to compute DS weight, our approach can notably promote the reasoning ability of current LLM self-improvement methods. The resulting performance is on par with methods that rely on external supervision from pre-trained reward models.
In recommender systems, latent variables can cause user-item interaction data to deviate from true user preferences. This biased data is then used to train recommendation models, further amplifying the bias and ultimately compromising both recommendation accuracy and user satisfaction. Instrumental Variable (IV) methods are effective tools for addressing the confounding bias introduced by latent variables; however, identifying a valid IV is often challenging. To overcome this issue, we propose a novel data-driven conditional IV (CIV) debiasing method for recommender systems, called CIV4Rec. CIV4Rec automatically generates valid CIVs and their corresponding conditioning sets directly from interaction data, significantly reducing the complexity of IV selection while effectively mitigating the confounding bias caused by latent variables in recommender systems. Specifically, CIV4Rec leverages a variational autoencoder (VAE) to generate the representations of the CIV and its conditional set from interaction data, followed by the application of least squares to derive causal representations for click prediction. Extensive experiments on two real-world datasets, Movielens-10M and Douban-Movie, demonstrate that our CIV4Rec successfully identifies valid CIVs, effectively reduces bias, and consequently improves recommendation accuracy.
Deep generative models have recently made a remarkable progress in capturing complex probability distributions over graphs. However, they are intractable and thus unable to answer even the most basic probabilistic inference queries without resorting to approximations. Therefore, we propose graph sum-product networks (GraphSPNs), a tractable deep generative model which provides exact and efficient inference over (arbitrary parts of) graphs. We investigate different principles to make SPNs permutation invariant. We demonstrate that GraphSPNs are able to (conditionally) generate novel and chemically valid molecular graphs, being competitive to, and sometimes even better than, existing intractable models. We find out that (Graph)SPNs benefit from ensuring the permutation invariance via canonical ordering.
Recent studies on logical reasoning in auto-regressive Language Models (LMs) have sparked a debate on whether such models can learn systematic reasoning principles during pre-training or merely exploit superficial patterns in the training data. This paper presents a mechanistic interpretation of syllogistic reasoning in LMs to further enhance our understanding of internal dynamics. Specifically, we present a methodology for circuit discovery aimed at disentangling content-independent reasoning mechanisms from world knowledge acquired during pre-training. Through two distinct intervention methods, we uncover a sufficient and necessary circuit involving middle-term suppression that elucidates how LMs transfer information to derive valid conclusions from premises. Furthermore, we investigate how belief biases manifest in syllogistic reasoning, finding evidence of partial contamination from additional attention heads responsible for encoding commonsense and contextualized knowledge. Finally, we explore the generalization of the discovered mechanisms across various syllogistic schemes and model sizes, finding that the identified circuit is sufficient and necessary for all the schemes on which the model achieves high downstream accuracy ($\geq$ 60\%). Overall, our findings suggest that LMs indeed learn transferable content-independent reasoning mechanisms, but that, at the same time, such mechanisms do not involve generalisable and abstract logical primitives, being susceptible to contamination by the same world knowledge acquired during pre-training.
The Maximum Minimal Cut Problem (MMCP), a NP-hard combinatorial optimization (CO) problem, has not received much attention due to the demanding and challenging bi-connectivity constraint. Moreover, as a CO problem, it is also a daunting task for machine learning, especially without labeled instances. To deal with these problems, this work proposes an unsupervised learning framework combined with heuristics for MMCP that can provide valid and high-quality solutions. As far as we know, this is the first work that explores machine learning and heuristics to solve MMCP. The unsupervised solver is inspired by a relaxation-plus-rounding approach, the relaxed solution is parameterized by graph neural networks, and the cost and penalty of MMCP are explicitly written out, which can train the model end-to-end. A crucial observation is that each solution corresponds to at least one spanning tree. Based on this finding, a heuristic solver that implements tree transformations by adding vertices is utilized to repair and improve the solution quality of the unsupervised solver. Alternatively, the graph is simplified while guaranteeing solution consistency, which reduces the running time. We conduct extensive experiments to evaluate our framework and give a specific application. The results demonstrate the superiority of our method against two techniques designed.
We demonstrate QirK, a system for answering natural language questions on Knowledge Graphs (KG). QirK can answer structurally complex questions that are still beyond the reach of emerging Large Language Models (LLMs). It does so using a unique combination of database technology, LLMs, and semantic search over vector embeddings. The glue for these components is an intermediate representation (IR). The input question is mapped to IR using LLMs, which is then repaired into a valid relational database query with the aid of a semantic search on vector embeddings. This allows a practical synthesis of LLM capabilities and KG reliability. A short video demonstrating QirK is available at https://youtu.be/6c81BLmOZ0U.
Regression Discontinuity (RD) designs rely on the continuity of potential outcome means at the cutoff, but this assumption often fails when other treatments or policies are implemented at this cutoff. We characterize the bias in sharp and fuzzy RD designs due to violations of continuity, and develop a general identification framework that leverages multiple time periods to estimate local effects on the (un)treated. We extend the framework to settings with carry-over effects and time-varying running variables, highlighting additional assumptions needed for valid causal inference. We propose an estimation framework that extends the conventional and bias-corrected single-period local linear regression framework to multiple periods and different sampling schemes, and study its finite-sample performance in simulations. Finally, we revisit a prior study on fiscal rules in Italy to illustrate the practical utility of our approach.
Pre-trained LLMs have demonstrated substantial capabilities across a range of conventional natural language processing (NLP) tasks, such as summarization and entity recognition. In this paper, we explore the application of LLMs in the generation of high-quality protein sequences. Specifically, we adopt a suite of pre-trained LLMs, including Mistral-7B1, Llama-2-7B2, Llama-3-8B3, and gemma-7B4, to produce valid protein sequences. All of these models are publicly available.5 Unlike previous work in this field, our approach utilizes a relatively small dataset comprising 42,000 distinct human protein sequences. We retrain these models to process protein-related data, ensuring the generation of biologically feasible protein structures. Our findings demonstrate that even with limited data, the adapted models exhibit efficiency comparable to established protein-focused models such as ProGen varieties, ProtGPT2, and ProLLaMA, which were trained on millions of protein sequences. To validate and quantify the performance of our models, we conduct comparative analyses employing standard metrics such as pLDDT, RMSD, TM-score, and REU. Furthermore, we commit to making the trained versions of all four models publicly available, fostering greater transparency and collaboration in the field of computational biology.
Representation learning is an approach that allows to discover and extract the factors of variation from the data. Intuitively, a representation is said to be disentangled if it separates the different factors of variation in a way that is understandable to humans. Definitions of disentanglement and metrics to measure it usually assume that the factors of variation are independent of each other. However, this is generally false in the real world, which limits the use of these definitions and metrics to very specific and unrealistic scenarios. In this paper we give a definition of disentanglement based on information theory that is also valid when the factors of variation are not independent. Furthermore, we relate this definition to the Information Bottleneck Method. Finally, we propose a method to measure the degree of disentanglement from the given definition that works when the factors of variation are not independent. We show through different experiments that the method proposed in this paper correctly measures disentanglement with non-independent factors of variation, while other methods fail in this scenario.
Discrimination mitigation within machine learning (ML) models could be complicated because multiple factors may be interwoven hierarchically and historically. Yet few existing fairness measures can capture the discrimination level within ML models in the face of multiple sensitive attributes (SAs). To bridge this gap, we propose a fairness measure based on distances between sets from a manifold perspective, named as 'Harmonic Fairness measure via Manifolds (HFM)' with two optional versions, which can deal with a fine-grained discrimination evaluation for several SAs of multiple values. Because directly computing HFM may be costly, to accelerate its subprocedure -- the computation of distances of sets, we further propose two approximation algorithms named 'Approximation of distance between sets for one sensitive attribute with multiple values (ApproxDist)' and 'Approximation of extended distance between sets for several sensitive attributes with multiple values (ExtendDist)' to respectively resolve bias evaluation of one single SA with multiple values and that of several SAs with multiple values. Moreover, we provide an algorithmic effectiveness analysis for ApproxDist under certain assumptions to explain how well it could work. The empirical results demonstrate that our proposed fairness measure HFM is valid and approximation algorithms (i.e. ApproxDist and ExtendDist) are effective and efficient.