Unsupervised node representations learnt using contrastive learning-based methods have shown good performance on downstream tasks. However, these methods rely on augmentations that mimic low-pass filters, limiting their performance on tasks requiring different eigen-spectrum parts. This paper presents a simple filter-based augmentation method to capture different parts of the eigen-spectrum. We show significant improvements using these augmentations. Further, we show that sharing the same weights across these different filter augmentations is possible, reducing the computational load. In addition, previous works have shown that good performance on downstream tasks requires high dimensional representations. Working with high dimensions increases the computations, especially when multiple augmentations are involved. We mitigate this problem and recover good performance through lower dimensional embeddings using simple random Fourier feature projections. Our method, FiGURe, achieves an average gain of up to 4.4%, compared to the state-of-the-art unsupervised models, across all datasets in consideration, both homophilic and heterophilic.

Vector Quantization (VQ) is a well-known technique in deep learning for extracting informative discrete latent representations. VQ-embedded models have shown impressive results in a range of applications including image and speech generation. VQ operates as a parametric K-means algorithm that quantizes inputs using a single codebook vector in the forward pass. While powerful, this technique faces practical challenges including codebook collapse, non-differentiability and lossy compression. To mitigate the aforementioned issues, we propose Soft Convex Quantization (SCQ) as a direct substitute for VQ. SCQ works like a differentiable convex optimization (DCO) layer: in the forward pass, we solve for the optimal convex combination of codebook vectors that quantize the inputs. In the backward pass, we leverage differentiability through the optimality conditions of the forward solution. We then introduce a scalable relaxation of the SCQ optimization and demonstrate its efficacy on the CIFAR-10, GTSRB and LSUN datasets. We train powerful SCQ autoencoder models that significantly outperform matched VQ-based architectures, observing an order of magnitude better image reconstruction and codebook usage with comparable quantization runtime.

We develop a re-weighted gradient descent technique for boosting the performance of deep neural networks, which involves importance weighting of data points during each optimization step. Our approach is inspired by distributionally robust optimization with f-divergences, which has been known to result in models with improved generalization guarantees. Our re-weighting scheme is simple, computationally efficient, and can be combined with many popular optimization algorithms such as SGD and Adam. Empirically, we demonstrate the superiority of our approach on various tasks, including supervised learning, domain adaptation. Notably, we obtain improvements of +0.7% and +1.44% over SOTA on DomainBed and Tabular classification benchmarks, respectively. Moreover, our algorithm boosts the performance of BERT on GLUE benchmarks by +1.94%, and ViT on ImageNet-1K by +1.01%. These results demonstrate the effectiveness of the proposed approach, indicating its potential for improving performance in diverse domains.

We present neural frailty machine (NFM), a powerful and flexible neural modeling framework for survival regressions. The NFM framework utilizes the classical idea of multiplicative frailty in survival analysis to capture unobserved heterogeneity among individuals, at the same time being able to leverage the strong approximation power of neural architectures for handling nonlinear covariate dependence. Two concrete models are derived under the framework that extends neural proportional hazard models and nonparametric hazard regression models. Both models allow efficient training under the likelihood objective. Theoretically, for both proposed models, we establish statistical guarantees of neural function approximation with respect to nonparametric components via characterizing their rate of convergence. Empirically, we provide synthetic experiments that verify our theoretical statements. We also conduct experimental evaluations over $6$ benchmark datasets of different scales, showing that the proposed NFM models outperform state-of-the-art survival models in terms of predictive performance. Our code is publicly availabel at https://github.com/Rorschach1989/nfm

Humans sometimes show sudden improvements in task performance that have been linked to moments of insight. Such insight-related performance improvements appear special because they are preceded by an extended period of impasse, are unusually abrupt, and occur only in some, but not all, learners. Here, we ask whether insight-like behaviour also occurs in artificial neural networks trained with gradient descent algorithms. We compared learning dynamics in humans and regularised neural networks in a perceptual decision task that provided a hidden opportunity which allowed to solve the task more efficiently. We show that humans tend to discover this regularity through insight, rather than gradually. Notably, neural networks with regularised gate modulation closely mimicked behavioural characteristics of human insights, exhibiting delay of insight, suddenness and selective occurrence. Analyses of network learning dynamics revealed that insight-like behaviour crucially depended on noise added to gradient updates, and was preceded by ``silent knowledge'' that is initially suppressed by regularised (attentional) gating. This suggests that insights can arise naturally from gradual learning, where they reflect the combined influences of noise, attentional gating and regularisation.

A well-known algorithm in privacy-preserving ML is differentially private stochastic gradient descent (DP-SGD). While this algorithm has been evaluated on text and image data, it has not been previously applied to ads data, which are notorious for their high class imbalance and sparse gradient updates. In this work we apply DP-SGD to several ad modeling tasks including predicting click-through rates, conversion rates, and number of conversion events, and evaluate their privacy-utility trade-off on real-world datasets. Our work is the first to empirically demonstrate that DP-SGD can provide both privacy and utility for ad modeling tasks.

Automated co-located human-human interaction analysis has been addressed by the use of nonverbal communication as measurable evidence of social and psychological phenomena. We survey the computing studies (since 2010) detecting phenomena related to social traits (e.g., leadership, dominance, personality traits), social roles/relations, and interaction dynamics (e.g., group cohesion, engagement, rapport). Our target is to identify the nonverbal cues and computational methodologies resulting in effective performance. This survey differs from its counterparts by involving the widest spectrum of social phenomena and interaction settings (free-standing conversations, meetings, dyads, and crowds). We also present a comprehensive summary of the related datasets and outline future research directions which are regarding the implementation of artificial intelligence, dataset curation, and privacy-preserving interaction analysis. Some major observations are: the most often used nonverbal cue, computational method, interaction environment, and sensing approach are speaking activity, support vector machines, and meetings composed of 3-4 persons equipped with microphones and cameras, respectively; multimodal features are prominently performing better; deep learning architectures showed improved performance in overall, but there exist many phenomena whose detection has never been implemented through deep models. We also identified several limitations such as the lack of scalable benchmarks, annotation reliability tests, cross-dataset experiments, and explainability analysis.

This paper proposes a latent prompt Transformer model for solving challenging optimization problems such as molecule design, where the goal is to find molecules with optimal values of a target chemical or biological property that can be computed by an existing software. Our proposed model consists of three components. (1) A latent vector whose prior distribution is modeled by a Unet transformation of a Gaussian white noise vector. (2) A molecule generation model that generates the string-based representation of molecule conditional on the latent vector in (1). We adopt the causal Transformer model that takes the latent vector in (1) as prompt. (3) A property prediction model that predicts the value of the target property of a molecule based on a non-linear regression on the latent vector in (1). We call the proposed model the latent prompt Transformer model. After initial training of the model on existing molecules and their property values, we then gradually shift the model distribution towards the region that supports desired values of the target property for the purpose of molecule design. Our experiments show that our proposed model achieves state of the art performances on several benchmark molecule design tasks.

Latent space Energy-Based Models (EBMs), also known as energy-based priors, have drawn growing interests in the field of generative modeling due to its flexibility in the formulation and strong modeling power of the latent space. However, the common practice of learning latent space EBMs with non-convergent short-run MCMC for prior and posterior sampling is hindering the model from further progress; the degenerate MCMC sampling quality in practice often leads to degraded generation quality and instability in training, especially with highly multi-modal and/or high-dimensional target distributions. To remedy this sampling issue, in this paper we introduce a simple but effective diffusion-based amortization method for long-run MCMC sampling and develop a novel learning algorithm for the latent space EBM based on it. We provide theoretical evidence that the learned amortization of MCMC is a valid long-run MCMC sampler. Experiments on several image modeling benchmark datasets demonstrate the superior performance of our method compared with strong counterparts

Surrogate models play a crucial role in retrospectively interpreting complex and powerful black box machine learning models via model distillation. This paper focuses on using model-based trees as surrogate models which partition the feature space into interpretable regions via decision rules. Within each region, interpretable models based on additive main effects are used to approximate the behavior of the black box model, striking for an optimal balance between interpretability and performance. Four model-based tree algorithms, namely SLIM, GUIDE, MOB, and CTree, are compared regarding their ability to generate such surrogate models. We investigate fidelity, interpretability, stability, and the algorithms' capability to capture interaction effects through appropriate splits. Based on our comprehensive analyses, we finally provide an overview of user-specific recommendations.