arXiv subjects

Mihaela van der Schaar

Publications and source records attributed to Mihaela van der Schaar.

At least 91 records · Page 5Linked to original sources

arXiv2024

Few-shot Steerable Alignment: Adapting Rewards and LLM Policies with Neural Processes

As large language models (LLMs) become increasingly embedded in everyday applications, ensuring their alignment with the diverse preferences of individual users has become a critical challenge. Currently deployed approaches typically assume homogeneous user objectives and rely on single-objective fine-tuning. However, human preferences are inherently heterogeneous, influenced by various unobservable factors, leading to conflicting signals in preference data. Existing solutions addressing this diversity often require costly datasets labelled for specific objectives and involve training multiple reward models or LLM policies, which is computationally expensive and impractical. In this work, we present a novel framework for few-shot steerable alignment, where users' underlying preferences are inferred from a small sample of their choices. To achieve this, we extend the Bradley-Terry-Luce model to handle heterogeneous preferences with unobserved variability factors and propose its practical implementation for reward modelling and LLM fine-tuning. Thanks to our proposed approach of functional parameter-space conditioning, LLMs trained with our framework can be adapted to individual preferences at inference time, generating outputs over a continuum of behavioural modes. We empirically validate the effectiveness of methods, demonstrating their ability to capture and align with diverse human preferences in a data-efficient manner. Our code is made available at: https://github.com/kasia-kobalczyk/few-shot-steerable-alignment.

cs.LG↗

arXiv2024

Quantifying perturbation impacts for large language models

We consider the problem of quantifying how an input perturbation impacts the outputs of large language models (LLMs), a fundamental task for model reliability and post-hoc interpretability. A key obstacle in this domain is disentangling the meaningful changes in model responses from the intrinsic stochasticity of LLM outputs. To overcome this, we introduce Distribution-Based Perturbation Analysis (DBPA), a framework that reformulates LLM perturbation analysis as a frequentist hypothesis testing problem. DBPA constructs empirical null and alternative output distributions within a low-dimensional semantic similarity space via Monte Carlo sampling. Comparisons of Monte Carlo estimates in the reduced dimensionality space enables tractable frequentist inference without relying on restrictive distributional assumptions. The framework is model-agnostic, supports the evaluation of arbitrary input perturbations on any black-box LLM, yields interpretable p-values, supports multiple perturbation testing via controlled error rates, and provides scalar effect sizes for any chosen similarity or distance metric. We demonstrate the effectiveness of DBPA in evaluating perturbation impacts, showing its versatility for perturbation analysis.

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arXiv2024

CliMB: An AI-enabled Partner for Clinical Predictive Modeling

Despite its significant promise and continuous technical advances, real-world applications of artificial intelligence (AI) remain limited. We attribute this to the "domain expert-AI-conundrum": while domain experts, such as clinician scientists, should be able to build predictive models such as risk scores, they face substantial barriers in accessing state-of-the-art (SOTA) tools. While automated machine learning (AutoML) has been proposed as a partner in clinical predictive modeling, many additional requirements need to be fulfilled to make machine learning accessible for clinician scientists. To address this gap, we introduce CliMB, a no-code AI-enabled partner designed to empower clinician scientists to create predictive models using natural language. CliMB guides clinician scientists through the entire medical data science pipeline, thus empowering them to create predictive models from real-world data in just one conversation. CliMB also creates structured reports and interpretable visuals. In evaluations involving clinician scientists and systematic comparisons against a baseline GPT-4, CliMB consistently demonstrated superior performance in key areas such as planning, error prevention, code execution, and model performance. Moreover, in blinded assessments involving 45 clinicians from diverse specialties and career stages, more than 80% preferred CliMB over GPT-4. Overall, by providing a no-code interface with clear guidance and access to SOTA methods in the fields of data-centric AI, AutoML, and interpretable ML, CliMB empowers clinician scientists to build robust predictive models. The proof-of-concept version of CliMB is available as open-source software on GitHub: https://github.com/vanderschaarlab/climb.

cs.HC↗

arXiv2024

Discovering Preference Optimization Algorithms with and for Large Language Models

Offline preference optimization is a key method for enhancing and controlling the quality of Large Language Model (LLM) outputs. Typically, preference optimization is approached as an offline supervised learning task using manually-crafted convex loss functions. While these methods are based on theoretical insights, they are inherently constrained by human creativity, so the large search space of possible loss functions remains under explored. We address this by performing LLM-driven objective discovery to automatically discover new state-of-the-art preference optimization algorithms without (expert) human intervention. Specifically, we iteratively prompt an LLM to propose and implement new preference optimization loss functions based on previously-evaluated performance metrics. This process leads to the discovery of previously-unknown and performant preference optimization algorithms. The best performing of these we call Discovered Preference Optimization (DiscoPOP), a novel algorithm that adaptively blends logistic and exponential losses. Experiments demonstrate the state-of-the-art performance of DiscoPOP and its successful transfer to held-out tasks.

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arXiv2024

Automatically Learning Hybrid Digital Twins of Dynamical Systems

Digital Twins (DTs) are computational models that simulate the states and temporal dynamics of real-world systems, playing a crucial role in prediction, understanding, and decision-making across diverse domains. However, existing approaches to DTs often struggle to generalize to unseen conditions in data-scarce settings, a crucial requirement for such models. To address these limitations, our work begins by establishing the essential desiderata for effective DTs. Hybrid Digital Twins ($\textbf{HDTwins}$) represent a promising approach to address these requirements, modeling systems using a composition of both mechanistic and neural components. This hybrid architecture simultaneously leverages (partial) domain knowledge and neural network expressiveness to enhance generalization, with its modular design facilitating improved evolvability. While existing hybrid models rely on expert-specified architectures with only parameters optimized on data, $\textit{automatically}$ specifying and optimizing HDTwins remains intractable due to the complex search space and the need for flexible integration of domain priors. To overcome this complexity, we propose an evolutionary algorithm ($\textbf{HDTwinGen}$) that employs Large Language Models (LLMs) to autonomously propose, evaluate, and optimize HDTwins. Specifically, LLMs iteratively generate novel model specifications, while offline tools are employed to optimize emitted parameters. Correspondingly, proposed models are evaluated and evolved based on targeted feedback, enabling the discovery of increasingly effective hybrid models. Our empirical results reveal that HDTwinGen produces generalizable, sample-efficient, and evolvable models, significantly advancing DTs' efficacy in real-world applications.

cs.LG↗

arXiv2024

Context-Aware Testing: A New Paradigm for Model Testing with Large Language Models

The predominant de facto paradigm of testing ML models relies on either using only held-out data to compute aggregate evaluation metrics or by assessing the performance on different subgroups. However, such data-only testing methods operate under the restrictive assumption that the available empirical data is the sole input for testing ML models, disregarding valuable contextual information that could guide model testing. In this paper, we challenge the go-to approach of data-only testing and introduce context-aware testing (CAT) which uses context as an inductive bias to guide the search for meaningful model failures. We instantiate the first CAT system, SMART Testing, which employs large language models to hypothesize relevant and likely failures, which are evaluated on data using a self-falsification mechanism. Through empirical evaluations in diverse settings, we show that SMART automatically identifies more relevant and impactful failures than alternatives, demonstrating the potential of CAT as a testing paradigm.

cs.LG↗

arXiv2024

Matchmaker: Self-Improving Large Language Model Programs for Schema Matching

Schema matching -- the task of finding matches between attributes across disparate data sources with different tables and hierarchies -- is critical for creating interoperable machine learning (ML)-ready data. Addressing this fundamental data-centric problem has wide implications, especially in domains like healthcare, finance and e-commerce -- but also has the potential to benefit ML models more generally, by increasing the data available for ML model training. However, schema matching is a challenging ML task due to structural/hierarchical and semantic heterogeneity between different schemas. Previous ML approaches to automate schema matching have either required significant labeled data for model training, which is often unrealistic or suffer from poor zero-shot performance. To this end, we propose Matchmaker - a compositional language model program for schema matching, comprised of candidate generation, refinement and confidence scoring. Matchmaker also self-improves in a zero-shot manner without the need for labeled demonstrations via a novel optimization approach, which constructs synthetic in-context demonstrations to guide the language model's reasoning process. Empirically, we demonstrate on real-world medical schema matching benchmarks that Matchmaker outperforms previous ML-based approaches, highlighting its potential to accelerate data integration and interoperability of ML-ready data.

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arXiv2024

Self-Healing Machine Learning: A Framework for Autonomous Adaptation in Real-World Environments

Real-world machine learning systems often encounter model performance degradation due to distributional shifts in the underlying data generating process (DGP). Existing approaches to addressing shifts, such as concept drift adaptation, are limited by their reason-agnostic nature. By choosing from a pre-defined set of actions, such methods implicitly assume that the causes of model degradation are irrelevant to what actions should be taken, limiting their ability to select appropriate adaptations. In this paper, we propose an alternative paradigm to overcome these limitations, called self-healing machine learning (SHML). Contrary to previous approaches, SHML autonomously diagnoses the reason for degradation and proposes diagnosis-based corrective actions. We formalize SHML as an optimization problem over a space of adaptation actions to minimize the expected risk under the shifted DGP. We introduce a theoretical framework for self-healing systems and build an agentic self-healing solution H-LLM which uses large language models to perform self-diagnosis by reasoning about the structure underlying the DGP, and self-adaptation by proposing and evaluating corrective actions. Empirically, we analyze different components of H-LLM to understand why and when it works, demonstrating the potential of self-healing ML.

cs.LG↗

arXiv2024

Deep Learning Through A Telescoping Lens: A Simple Model Provides Empirical Insights On Grokking, Gradient Boosting & Beyond

Deep learning sometimes appears to work in unexpected ways. In pursuit of a deeper understanding of its surprising behaviors, we investigate the utility of a simple yet accurate model of a trained neural network consisting of a sequence of first-order approximations telescoping out into a single empirically operational tool for practical analysis. Across three case studies, we illustrate how it can be applied to derive new empirical insights on a diverse range of prominent phenomena in the literature -- including double descent, grokking, linear mode connectivity, and the challenges of applying deep learning on tabular data -- highlighting that this model allows us to construct and extract metrics that help predict and understand the a priori unexpected performance of neural networks. We also demonstrate that this model presents a pedagogical formalism allowing us to isolate components of the training process even in complex contemporary settings, providing a lens to reason about the effects of design choices such as architecture & optimization strategy, and reveals surprising parallels between neural network learning and gradient boosting.

cs.LG↗

arXiv2024

When is Off-Policy Evaluation (Reward Modeling) Useful in Contextual Bandits? A Data-Centric Perspective

Evaluating the value of a hypothetical target policy with only a logged dataset is important but challenging. On the one hand, it brings opportunities for safe policy improvement under high-stakes scenarios like clinical guidelines. On the other hand, such opportunities raise a need for precise off-policy evaluation (OPE). While previous work on OPE focused on improving the algorithm in value estimation, in this work, we emphasize the importance of the offline dataset, hence putting forward a data-centric framework for evaluating OPE problems. We propose DataCOPE, a data-centric framework for evaluating OPE, that answers the questions of whether and to what extent we can evaluate a target policy given a dataset. DataCOPE (1) forecasts the overall performance of OPE algorithms without access to the environment, which is especially useful before real-world deployment where evaluating OPE is impossible; (2) identifies the sub-group in the dataset where OPE can be inaccurate; (3) permits evaluations of datasets or data-collection strategies for OPE problems. Our empirical analysis of DataCOPE in the logged contextual bandit settings using healthcare datasets confirms its ability to evaluate both machine-learning and human expert policies like clinical guidelines. Finally, we apply DataCOPE to the task of reward modeling in Large Language Model alignment to demonstrate its scalability in real-world applications.

cs.LG↗

arXiv2024

Causal machine learning for predicting treatment outcomes

Causal machine learning (ML) offers flexible, data-driven methods for predicting treatment outcomes including efficacy and toxicity, thereby supporting the assessment and safety of drugs. A key benefit of causal ML is that it allows for estimating individualized treatment effects, so that clinical decision-making can be personalized to individual patient profiles. Causal ML can be used in combination with both clinical trial data and real-world data, such as clinical registries and electronic health records, but caution is needed to avoid biased or incorrect predictions. In this Perspective, we discuss the benefits of causal ML (relative to traditional statistical or ML approaches) and outline the key components and steps. Finally, we provide recommendations for the reliable use of causal ML and effective translation into the clinic.

cs.LG↗

arXiv2024

Risk-Sensitive Diffusion: Robustly Optimizing Diffusion Models with Noisy Samples

Diffusion models are mainly studied on image data. However, non-image data (e.g., tabular data) are also prevalent in real applications and tend to be noisy due to some inevitable factors in the stage of data collection, degrading the generation quality of diffusion models. In this paper, we consider a novel problem setting where every collected sample is paired with a vector indicating the data quality: risk vector. This setting applies to many scenarios involving noisy data and we propose risk-sensitive SDE, a type of stochastic differential equation (SDE) parameterized by the risk vector, to address it. With some proper coefficients, risk-sensitive SDE can minimize the negative effect of noisy samples on the optimization of diffusion models. We conduct systematic studies for both Gaussian and non-Gaussian noise distributions, providing analytical forms of risk-sensitive SDE. To verify the effectiveness of our method, we have conducted extensive experiments on multiple tabular and time-series datasets, showing that risk-sensitive SDE permits a robust optimization of diffusion models with noisy samples and significantly outperforms previous baselines.

cs.LG↗

arXiv2024

A Study of Posterior Stability for Time-Series Latent Diffusion

Latent diffusion has demonstrated promising results in image generation and permits efficient sampling. However, this framework might suffer from the problem of posterior collapse when applied to time series. In this paper, we first show that posterior collapse will reduce latent diffusion to a variational autoencoder (VAE), making it less expressive. This highlights the importance of addressing this issue. We then introduce a principled method: dependency measure, that quantifies the sensitivity of a recurrent decoder to input variables. Using this tool, we confirm that posterior collapse significantly affects time-series latent diffusion on real datasets, and a phenomenon termed dependency illusion is also discovered in the case of shuffled time series. Finally, building on our theoretical and empirical studies, we introduce a new framework that extends latent diffusion and has a stable posterior. Extensive experiments on multiple real time-series datasets show that our new framework is free from posterior collapse and significantly outperforms previous baselines in time series synthesis.

cs.LG↗

arXiv2024

Unveiling the Power of Sparse Neural Networks for Feature Selection

Sparse Neural Networks (SNNs) have emerged as powerful tools for efficient feature selection. Leveraging the dynamic sparse training (DST) algorithms within SNNs has demonstrated promising feature selection capabilities while drastically reducing computational overheads. Despite these advancements, several critical aspects remain insufficiently explored for feature selection. Questions persist regarding the choice of the DST algorithm for network training, the choice of metric for ranking features/neurons, and the comparative performance of these methods across diverse datasets when compared to dense networks. This paper addresses these gaps by presenting a comprehensive systematic analysis of feature selection with sparse neural networks. Moreover, we introduce a novel metric considering sparse neural network characteristics, which is designed to quantify feature importance within the context of SNNs. Our findings show that feature selection with SNNs trained with DST algorithms can achieve, on average, more than $50\%$ memory and $55\%$ FLOPs reduction compared to the dense networks, while outperforming them in terms of the quality of the selected features. Our code and the supplementary material are available on GitHub (\url{https://github.com/zahraatashgahi/Neuron-Attribution}).

cs.LG↗

arXiv2024

Retrieval Augmented Thought Process for Private Data Handling in Healthcare

Large Language Models (LLMs) have demonstrated the strong potential to assist both clinicians and the general public with their extensive medical knowledge. However, their application in healthcare is constrained due to concerns about the privacy of data used in training, which prevents the integration of private and personal information because of security and ethical issues. Moreover, if their capabilities can be enhanced with information retrieval to access up-to-date knowledge, the current integration of LLMs with Information retrieval lacks robustness to imperfect retrieval, which can hinder their effectiveness and even reduce overall performance. In this work, we address this challenge by introducing the Retrieval-Augmented Thought Process (RATP). Given access to external knowledge, RATP formulates the thought generation of LLMs as a multiple-step decision process. To optimise such a thought process, RATP leverages Monte-Carlo Tree Search and learns a proxy reward function that permits cost-efficient inference. On a private dataset of electronic medical records, deliberately excluded from any LLM training set, RATP achieves 35% additional accuracy compared to in-context retrieval-augmented generation for the question-answering task.

cs.CL↗

arXiv2024

On the consistent reasoning paradox of intelligence and optimal trust in AI: The power of 'I don't know'

We introduce the Consistent Reasoning Paradox (CRP). Consistent reasoning, which lies at the core of human intelligence, is the ability to handle tasks that are equivalent, yet described by different sentences ('Tell me the time!' and 'What is the time?'). The CRP asserts that consistent reasoning implies fallibility -- in particular, human-like intelligence in AI necessarily comes with human-like fallibility. Specifically, it states that there are problems, e.g. in basic arithmetic, where any AI that always answers and strives to mimic human intelligence by reasoning consistently will hallucinate (produce wrong, yet plausible answers) infinitely often. The paradox is that there exists a non-consistently reasoning AI (which therefore cannot be on the level of human intelligence) that will be correct on the same set of problems. The CRP also shows that detecting these hallucinations, even in a probabilistic sense, is strictly harder than solving the original problems, and that there are problems that an AI may answer correctly, but it cannot provide a correct logical explanation for how it arrived at the answer. Therefore, the CRP implies that any trustworthy AI (i.e., an AI that never answers incorrectly) that also reasons consistently must be able to say 'I don't know'. Moreover, this can only be done by implicitly computing a new concept that we introduce, termed the 'I don't know' function -- something currently lacking in modern AI. In view of these insights, the CRP also provides a glimpse into the behaviour of Artificial General Intelligence (AGI). An AGI cannot be 'almost sure', nor can it always explain itself, and therefore to be trustworthy it must be able to say 'I don't know'.

cs.AI↗

arXiv2024

Automated Ensemble Multimodal Machine Learning for Healthcare

The application of machine learning in medicine and healthcare has led to the creation of numerous diagnostic and prognostic models. However, despite their success, current approaches generally issue predictions using data from a single modality. This stands in stark contrast with clinician decision-making which employs diverse information from multiple sources. While several multimodal machine learning approaches exist, significant challenges in developing multimodal systems remain that are hindering clinical adoption. In this paper, we introduce a multimodal framework, AutoPrognosis-M, that enables the integration of structured clinical (tabular) data and medical imaging using automated machine learning. AutoPrognosis-M incorporates 17 imaging models, including convolutional neural networks and vision transformers, and three distinct multimodal fusion strategies. In an illustrative application using a multimodal skin lesion dataset, we highlight the importance of multimodal machine learning and the power of combining multiple fusion strategies using ensemble learning. We have open-sourced our framework as a tool for the community and hope it will accelerate the uptake of multimodal machine learning in healthcare and spur further innovation.

cs.LG↗

arXiv2024

Curated LLM: Synergy of LLMs and Data Curation for tabular augmentation in low-data regimes

Machine Learning (ML) in low-data settings remains an underappreciated yet crucial problem. Hence, data augmentation methods to increase the sample size of datasets needed for ML are key to unlocking the transformative potential of ML in data-deprived regions and domains. Unfortunately, the limited training set constrains traditional tabular synthetic data generators in their ability to generate a large and diverse augmented dataset needed for ML tasks. To address this challenge, we introduce CLLM, which leverages the prior knowledge of Large Language Models (LLMs) for data augmentation in the low-data regime. However, not all the data generated by LLMs will improve downstream utility, as for any generative model. Consequently, we introduce a principled curation mechanism, leveraging learning dynamics, coupled with confidence and uncertainty metrics, to obtain a high-quality dataset. Empirically, on multiple real-world datasets, we demonstrate the superior performance of CLLM in the low-data regime compared to conventional generators. Additionally, we provide insights into the LLM generation and curation mechanism, shedding light on the features that enable them to output high-quality augmented datasets.

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