Machine learning (ML) provides powerful tools for predictive modeling. ML's popularity stems from the promise of sample-level prediction with applications across a variety of fields from physics and marketing to healthcare. However, if not properly implemented and evaluated, ML pipelines may contain leakage typically resulting in overoptimistic performance estimates and failure to generalize to new data. This can have severe negative financial and societal implications. Our aim is to expand understanding associated with causes leading to leakage when designing, implementing, and evaluating ML pipelines. Illustrated by concrete examples, we provide a comprehensive overview and discussion of various types of leakage that may arise in ML pipelines.
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We study the constant regret guarantees in reinforcement learning (RL). Our objective is to design an algorithm that incurs only finite regret over infinite episodes with high probability. We introduce an algorithm, Cert-LSVI-UCB, for misspecified linear Markov decision processes (MDPs) where both the transition kernel and the reward function can be approximated by some linear function up to misspecification level $\zeta$. At the core of Cert-LSVI-UCB is an innovative certified estimator, which facilitates a fine-grained concentration analysis for multi-phase value-targeted regression, enabling us to establish an instance-dependent regret bound that is constant w.r.t. the number of episodes. Specifically, we demonstrate that for an MDP characterized by a minimal suboptimality gap $\Delta$, Cert-LSVI-UCB has a cumulative regret of $\tilde{\mathcal{O}}(d^3H^5/\Delta)$ with high probability, provided that the misspecification level $\zeta$ is below $\tilde{\mathcal{O}}(\Delta / (\sqrt{d}H^2))$. Remarkably, this regret bound remains constant relative to the number of episodes $K$. To the best of our knowledge, Cert-LSVI-UCB is the first algorithm to achieve a constant, instance-dependent, high-probability regret bound in RL with linear function approximation for infinite runs without relying on prior distribution assumptions. This not only highlights the robustness of Cert-LSVI-UCB to model misspecification but also introduces novel algorithmic designs and analytical techniques of independent interest.
Robust integration of physical knowledge and data is key to improve computational simulations, such as Earth system models. Data assimilation is crucial for achieving this goal because it provides a systematic framework to calibrate model outputs with observations, which can include remote sensing imagery and ground station measurements, with uncertainty quantification. Conventional methods, including Kalman filters and variational approaches, inherently rely on simplifying linear and Gaussian assumptions, and can be computationally expensive. Nevertheless, with the rapid adoption of data-driven methods in many areas of computational sciences, we see the potential of emulating traditional data assimilation with deep learning, especially generative models. In particular, the diffusion-based probabilistic framework has large overlaps with data assimilation principles: both allows for conditional generation of samples with a Bayesian inverse framework. These models have shown remarkable success in text-conditioned image generation or image-controlled video synthesis. Likewise, one can frame data assimilation as observation-conditioned state calibration. In this work, we propose SLAMS: Score-based Latent Assimilation in Multimodal Setting. Specifically, we assimilate in-situ weather station data and ex-situ satellite imagery to calibrate the vertical temperature profiles, globally. Through extensive ablation, we demonstrate that SLAMS is robust even in low-resolution, noisy, and sparse data settings. To our knowledge, our work is the first to apply deep generative framework for multimodal data assimilation using real-world datasets; an important step for building robust computational simulators, including the next-generation Earth system models. Our code is available at: //github.com/yongquan-qu/SLAMS
Current legal outcome prediction models - a staple of legal NLP - do not explain their reasoning. However, to employ these models in the real world, human legal actors need to be able to understand the model's decisions. In the case of common law, legal practitioners reason towards the outcome of a case by referring to past case law, known as precedent. We contend that precedent is, therefore, a natural way of facilitating explainability for legal NLP models. In this paper, we contribute a novel method for identifying the precedent employed by legal outcome prediction models. Furthermore, by developing a taxonomy of legal precedent, we are able to compare human judges and neural models with respect to the different types of precedent they rely on. We find that while the models learn to predict outcomes reasonably well, their use of precedent is unlike that of human judges.
In continual learning (CL) -- where a learner trains on a stream of data -- standard hyperparameter optimisation (HPO) cannot be applied, as a learner does not have access to all of the data at the same time. This has prompted the development of CL-specific HPO frameworks. The most popular way to tune hyperparameters in CL is to repeatedly train over the whole data stream with different hyperparameter settings. However, this end-of-training HPO is unrealistic as in practice a learner can only see the stream once. Hence, there is an open question: what HPO framework should a practitioner use for a CL problem in reality? This paper answers this question by evaluating several realistic HPO frameworks. We find that all the HPO frameworks considered, including end-of-training HPO, perform similarly. We therefore advocate using the realistic and most computationally efficient method: fitting the hyperparameters on the first task and then fixing them throughout training.
Informal mathematical text underpins real-world quantitative reasoning and communication. Developing sophisticated methods of retrieval and abstraction from this dual modality is crucial in the pursuit of the vision of automating discovery in quantitative science and mathematics. We track the development of informal mathematical language processing approaches across five strategic sub-areas in recent years, highlighting the prevailing successful methodological elements along with existing limitations.
Fairness in machine learning (ML) has received much attention. However, existing studies have mainly focused on the distributive fairness of ML models. The other dimension of fairness, i.e., procedural fairness, has been neglected. In this paper, we first define the procedural fairness of ML models, and then give formal definitions of individual and group procedural fairness. We propose a novel metric to evaluate the group procedural fairness of ML models, called $GPF_{FAE}$, which utilizes a widely used explainable artificial intelligence technique, namely feature attribution explanation (FAE), to capture the decision process of the ML models. We validate the effectiveness of $GPF_{FAE}$ on a synthetic dataset and eight real-world datasets. Our experiments reveal the relationship between procedural and distributive fairness of the ML model. Based on our analysis, we propose a method for identifying the features that lead to the procedural unfairness of the model and propose two methods to improve procedural fairness after identifying unfair features. Our experimental results demonstrate that we can accurately identify the features that lead to procedural unfairness in the ML model, and both of our proposed methods can significantly improve procedural fairness with a slight impact on model performance, while also improving distributive fairness.
We introduce a novel approach for learning memory kernels in Generalized Langevin Equations. This approach initially utilizes a regularized Prony method to estimate correlation functions from trajectory data, followed by regression over a Sobolev norm-based loss function with RKHS regularization. Our method guarantees improved performance within an exponentially weighted L^2 space, with the kernel estimation error controlled by the error in estimated correlation functions. We demonstrate the superiority of our estimator compared to other regression estimators that rely on L^2 loss functions and also an estimator derived from the inverse Laplace transform, using numerical examples that highlight its consistent advantage across various weight parameter selections. Additionally, we provide examples that include the application of force and drift terms in the equation.
With the rapid development of deep learning, training Big Models (BMs) for multiple downstream tasks becomes a popular paradigm. Researchers have achieved various outcomes in the construction of BMs and the BM application in many fields. At present, there is a lack of research work that sorts out the overall progress of BMs and guides the follow-up research. In this paper, we cover not only the BM technologies themselves but also the prerequisites for BM training and applications with BMs, dividing the BM review into four parts: Resource, Models, Key Technologies and Application. We introduce 16 specific BM-related topics in those four parts, they are Data, Knowledge, Computing System, Parallel Training System, Language Model, Vision Model, Multi-modal Model, Theory&Interpretability, Commonsense Reasoning, Reliability&Security, Governance, Evaluation, Machine Translation, Text Generation, Dialogue and Protein Research. In each topic, we summarize clearly the current studies and propose some future research directions. At the end of this paper, we conclude the further development of BMs in a more general view.
Contrastive learning models have achieved great success in unsupervised visual representation learning, which maximize the similarities between feature representations of different views of the same image, while minimize the similarities between feature representations of views of different images. In text summarization, the output summary is a shorter form of the input document and they have similar meanings. In this paper, we propose a contrastive learning model for supervised abstractive text summarization, where we view a document, its gold summary and its model generated summaries as different views of the same mean representation and maximize the similarities between them during training. We improve over a strong sequence-to-sequence text generation model (i.e., BART) on three different summarization datasets. Human evaluation also shows that our model achieves better faithfulness ratings compared to its counterpart without contrastive objectives.
Recent contrastive representation learning methods rely on estimating mutual information (MI) between multiple views of an underlying context. E.g., we can derive multiple views of a given image by applying data augmentation, or we can split a sequence into views comprising the past and future of some step in the sequence. Contrastive lower bounds on MI are easy to optimize, but have a strong underestimation bias when estimating large amounts of MI. We propose decomposing the full MI estimation problem into a sum of smaller estimation problems by splitting one of the views into progressively more informed subviews and by applying the chain rule on MI between the decomposed views. This expression contains a sum of unconditional and conditional MI terms, each measuring modest chunks of the total MI, which facilitates approximation via contrastive bounds. To maximize the sum, we formulate a contrastive lower bound on the conditional MI which can be approximated efficiently. We refer to our general approach as Decomposed Estimation of Mutual Information (DEMI). We show that DEMI can capture a larger amount of MI than standard non-decomposed contrastive bounds in a synthetic setting, and learns better representations in a vision domain and for dialogue generation.
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