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It is shown how to efficiently and accurately compute and optimize a range of cross validation criteria for a wide range of models estimated by minimizing a quadratically penalized smooth loss. Example models include generalized additive models for location scale and shape and smooth additive quantile regression. Example losses include negative log likelihoods and smooth quantile losses. Example cross validation criteria include leave-out-neighbourhood cross validation for dealing with un-modelled short range autocorrelation as well as the more familiar leave-one-out cross validation. For a $p$ coefficient model of $n$ data, estimable at $O(np^2)$ computational cost, the general $O(n^2p^2)$ cost of ordinary cross validation is reduced to $O(np^2)$, computing the cross validation criterion to $O(p^3n^{-2})$ accuracy. This is achieved by directly approximating the model coefficient estimates under data subset omission, via efficiently computed single step Newton updates of the full data coefficient estimates. Optimization of the resulting cross validation criterion, with respect to multiple smoothing/precision parameters, can be achieved efficiently using quasi-Newton optimization, adapted to deal with the indefiniteness that occurs when the optimal value for a smoothing parameter tends to infinity. The link between cross validation and the jackknife can be exploited to achieve reasonably well calibrated uncertainty quantification for the model coefficients in non standard settings such as leaving-out-neighbourhoods under residual autocorrelation or quantile regression. Several practical examples are provided, focussing particularly on dealing with un-modelled auto-correlation.

In many real-world applications where the system dynamics has an underlying interdependency among its variables (such as power grid, economics, neuroscience, omics networks, environmental ecosystems, and others), one is often interested in knowing whether the past values of one time series influences the future of another, known as Granger causality, and the associated underlying dynamics. This paper introduces a Koopman-inspired framework that leverages neural networks for data-driven learning of the Koopman bases, termed NeuroKoopman Dynamic Causal Discovery (NKDCD), for reliably inferring the Granger causality along with the underlying nonlinear dynamics. NKDCD employs an autoencoder architecture that lifts the nonlinear dynamics to a higher dimension using data-learned bases, where the lifted time series can be reliably modeled linearly. The lifting function, the linear Granger causality lag matrices, and the projection function (from lifted space to base space) are all represented as multilayer perceptrons and are all learned simultaneously in one go. NKDCD also utilizes sparsity-inducing penalties on the weights of the lag matrices, encouraging the model to select only the needed causal dependencies within the data. Through extensive testing on practically applicable datasets, it is shown that the NKDCD outperforms the existing nonlinear Granger causality discovery approaches.

Given a causal graph representing the data-generating process shared across different domains/distributions, enforcing sufficient graph-implied conditional independencies can identify domain-general (non-spurious) feature representations. For the standard input-output predictive setting, we categorize the set of graphs considered in the literature into two distinct groups: (i) those in which the empirical risk minimizer across training domains gives domain-general representations and (ii) those where it does not. For the latter case (ii), we propose a novel framework with regularizations, which we demonstrate are sufficient for identifying domain-general feature representations without a priori knowledge (or proxies) of the spurious features. Empirically, our proposed method is effective for both (semi) synthetic and real-world data, outperforming other state-of-the-art methods in average and worst-domain transfer accuracy.

Recent work has developed optimization procedures to find token sequences, called adversarial triggers, which can elicit unsafe responses from aligned language models. These triggers are believed to be universally transferable, i.e., a trigger optimized on one model can jailbreak other models. In this paper, we concretely show that such adversarial triggers are not universal. We extensively investigate trigger transfer amongst 13 open models and observe inconsistent transfer. Our experiments further reveal a significant difference in robustness to adversarial triggers between models Aligned by Preference Optimization (APO) and models Aligned by Fine-Tuning (AFT). We find that APO models are extremely hard to jailbreak even when the trigger is optimized directly on the model. On the other hand, while AFT models may appear safe on the surface, exhibiting refusals to a range of unsafe instructions, we show that they are highly susceptible to adversarial triggers. Lastly, we observe that most triggers optimized on AFT models also generalize to new unsafe instructions from five diverse domains, further emphasizing their vulnerability. Overall, our work highlights the need for more comprehensive safety evaluations for aligned language models.

The Bayesian paradigm has the potential to solve core issues of deep neural networks such as poor calibration and data inefficiency. Alas, scaling Bayesian inference to large weight spaces often requires restrictive approximations. In this work, we show that it suffices to perform inference over a small subset of model weights in order to obtain accurate predictive posteriors. The other weights are kept as point estimates. This subnetwork inference framework enables us to use expressive, otherwise intractable, posterior approximations over such subsets. In particular, we implement subnetwork linearized Laplace: We first obtain a MAP estimate of all weights and then infer a full-covariance Gaussian posterior over a subnetwork. We propose a subnetwork selection strategy that aims to maximally preserve the model's predictive uncertainty. Empirically, our approach is effective compared to ensembles and less expressive posterior approximations over full networks.

Minimizing cross-entropy over the softmax scores of a linear map composed with a high-capacity encoder is arguably the most popular choice for training neural networks on supervised learning tasks. However, recent works show that one can directly optimize the encoder instead, to obtain equally (or even more) discriminative representations via a supervised variant of a contrastive objective. In this work, we address the question whether there are fundamental differences in the sought-for representation geometry in the output space of the encoder at minimal loss. Specifically, we prove, under mild assumptions, that both losses attain their minimum once the representations of each class collapse to the vertices of a regular simplex, inscribed in a hypersphere. We provide empirical evidence that this configuration is attained in practice and that reaching a close-to-optimal state typically indicates good generalization performance. Yet, the two losses show remarkably different optimization behavior. The number of iterations required to perfectly fit to data scales superlinearly with the amount of randomly flipped labels for the supervised contrastive loss. This is in contrast to the approximately linear scaling previously reported for networks trained with cross-entropy.

The aim of this work is to develop a fully-distributed algorithmic framework for training graph convolutional networks (GCNs). The proposed method is able to exploit the meaningful relational structure of the input data, which are collected by a set of agents that communicate over a sparse network topology. After formulating the centralized GCN training problem, we first show how to make inference in a distributed scenario where the underlying data graph is split among different agents. Then, we propose a distributed gradient descent procedure to solve the GCN training problem. The resulting model distributes computation along three lines: during inference, during back-propagation, and during optimization. Convergence to stationary solutions of the GCN training problem is also established under mild conditions. Finally, we propose an optimization criterion to design the communication topology between agents in order to match with the graph describing data relationships. A wide set of numerical results validate our proposal. To the best of our knowledge, this is the first work combining graph convolutional neural networks with distributed optimization.

We investigate a lattice-structured LSTM model for Chinese NER, which encodes a sequence of input characters as well as all potential words that match a lexicon. Compared with character-based methods, our model explicitly leverages word and word sequence information. Compared with word-based methods, lattice LSTM does not suffer from segmentation errors. Gated recurrent cells allow our model to choose the most relevant characters and words from a sentence for better NER results. Experiments on various datasets show that lattice LSTM outperforms both word-based and character-based LSTM baselines, achieving the best results.

This paper proposes a method to modify traditional convolutional neural networks (CNNs) into interpretable CNNs, in order to clarify knowledge representations in high conv-layers of CNNs. In an interpretable CNN, each filter in a high conv-layer represents a certain object part. We do not need any annotations of object parts or textures to supervise the learning process. Instead, the interpretable CNN automatically assigns each filter in a high conv-layer with an object part during the learning process. Our method can be applied to different types of CNNs with different structures. The clear knowledge representation in an interpretable CNN can help people understand the logics inside a CNN, i.e., based on which patterns the CNN makes the decision. Experiments showed that filters in an interpretable CNN were more semantically meaningful than those in traditional CNNs.

The dominant sequence transduction models are based on complex recurrent or convolutional neural networks in an encoder-decoder configuration. The best performing models also connect the encoder and decoder through an attention mechanism. We propose a new simple network architecture, the Transformer, based solely on attention mechanisms, dispensing with recurrence and convolutions entirely. Experiments on two machine translation tasks show these models to be superior in quality while being more parallelizable and requiring significantly less time to train. Our model achieves 28.4 BLEU on the WMT 2014 English-to-German translation task, improving over the existing best results, including ensembles by over 2 BLEU. On the WMT 2014 English-to-French translation task, our model establishes a new single-model state-of-the-art BLEU score of 41.8 after training for 3.5 days on eight GPUs, a small fraction of the training costs of the best models from the literature. We show that the Transformer generalizes well to other tasks by applying it successfully to English constituency parsing both with large and limited training data.