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Deep Learning · Everything Else

Jiaqi Zhang, Joel Jennings, Agrin Hilmkil, Nick Pawlowski, Cheng Zhang, Chao Ma

Foundation models have brought changes to the landscape of machine learning, demonstrating sparks of human-level intelligence across a diverse array of tasks. However, a gap persists in complex tasks such as causal inference, primarily due to challenges associated with intricate reasoning steps and high numerical precision requirements. In this work, we take a first step towards building causally-aware foundation models for treatment effect estimations. We propose a novel, theoretically justified method called Causal Inference with Attention (CInA), which utilizes multiple unlabeled datasets to perform self-supervised causal learning, and subsequently enables zero-shot causal inference on unseen tasks with new data. This is based on our theoretical results that demonstrate the primal-dual connection between optimal covariate balancing and self-attention, facilitating zero-shot causal inference through the final layer of a trained transformer-type architecture. We demonstrate empirically that CInA effectively generalizes to out-of-distribution datasets and various real-world datasets, matching or even surpassing traditional per-dataset methodologies. These results provide compelling evidence that our method has the potential to serve as a stepping stone for the development of causal foundation models.

Miscellaneous Aspects of Machine Learning · Everything Else

Martina G. Vilas, Federico Adolfi, David Poeppel, Gemma Roig

Inner Interpretability is a promising emerging field tasked with uncovering the inner mechanisms of AI systems, though how to develop these mechanistic theories is still much debated. Moreover, recent critiques raise issues that question its usefulness to advance the broader goals of AI. However, it has been overlooked that these issues resemble those that have been grappled with in another field: Cognitive Neuroscience. Here we draw the relevant connections and highlight lessons that can be transferred productively between fields. Based on these, we propose a general conceptual framework and give concrete methodological strategies for building mechanistic explanations in AI inner interpretability research. With this conceptual framework, Inner Interpretability can fend off critiques and position itself on a productive path to explain AI systems.

Probabilistic Methods · Bayesian Models and Methods

David Heurtel-Depeiges, Charles Margossian, Ruben Ohana, Bruno Régaldo-Saint Blancard

In recent years, denoising problems have become intertwined with the development of deep generative models. In particular, diffusion models are trained like denoisers, and the distribution they model coincide with denoising priors in the Bayesian picture. However, denoising through diffusion-based posterior sampling requires the noise level and covariance to be known, preventing *blind denoising*. We overcome this limitation by introducing Gibbs Diffusion (GDiff), a general methodology addressing posterior sampling of both the signal and the noise parameters. Assuming arbitrary parametric Gaussian noise, we develop a Gibbs algorithm that alternates sampling steps from a conditional diffusion model trained to map the signal prior to the class of noise distributions, and a Monte Carlo sampler to infer the noise parameters. Our theoretical analysis highlights potential pitfalls, guides diagnostic usage, and quantifies errors in the Gibbs stationary distribution caused by the diffusion model. We showcase our method for 1) blind denoising of natural images involving colored noises with unknown amplitude and exponent, and 2) a cosmology problem, namely the analysis of cosmic microwave background data, where Bayesian inference of "noise" parameters means constraining models of the evolution of the Universe.

Optimization · Optimization and Learning under Uncertainty

Xutao Ma, Chao Ning, WenLi Du

In recent years, there has been a growing research interest in decision-focused learning, which embeds optimization problems as a layer in learning pipelines and demonstrates a superior performance than the prediction-focused approach. However, for distributionally robust optimization (DRO), a popular paradigm for decision-making under uncertainty, it is still unknown how to embed it as a layer, i.e., how to differentiate decisions with respect to an ambiguity set. In this paper, we develop such differentiable DRO layers for generic mixed-integer DRO problems with parameterized second-order conic ambiguity sets and discuss its extension to Wasserstein ambiguity sets. To differentiate the mixed-integer decisions, we propose a novel dual-view methodology by handling continuous and discrete parts of decisions via different principles. Specifically, we construct a differentiable energy-based surrogate to implement the dual-view methodology and use importance sampling to estimate its gradient. We further prove that such a surrogate enjoys the asymptotic convergency under regularization. As an application of the proposed differentiable DRO layers, we develop a novel decision-focused learning pipeline for contextual distributionally robust decision-making tasks and compare it with the prediction-focused approach in experiments

Deep Learning · Attention Mechanisms

Jerry Yao-Chieh Hu, Pei-Hsuan Chang, Haozheng Luo, Hong-Yu Chen, Weijian Li, Wei-Po Wang, Han Liu

We introduce an Outlier-Efficient Modern Hopfield Model (termed `OutEffHop`) and use it to address the outlier inefficiency problem of training gigantic transformer-based models. Our main contribution is a novel associative memory model facilitating _outlier-efficient_ associative memory retrievals. Interestingly, this memory model manifests a model-based interpretation of an outlier-efficient attention mechanism (`Softmax_1`): it is an approximation of the memory retrieval process of `OutEffHop`. Methodologically, this allows us to introduce novel outlier-efficient Hopfield layers as powerful alternatives to traditional attention mechanisms, with superior post-quantization performance. Theoretically, the Outlier-Efficient Modern Hopfield Model retains and improves the desirable properties of standard modern Hopfield models, including fixed point convergence and exponential storage capacity. Empirically, we demonstrate the efficacy of the proposed model across large-scale transformer-based and Hopfield-based models (including BERT, OPT, ViT, and STanHop-Net), benchmarking against state-of-the-art methods like `Clipped_Softmax` and `Gated_Attention`. Notably, `OutEffHop` achieves an average reduction of 22+% in average kurtosis and 26+% in the maximum infinity norm of model outputs across four models. Code is available at [GitHub](https://github.com/MAGICS-LAB/OutEffHop); future updates are on [arXiv](https://arxiv.org/abs/2404.03828).

Deep Learning · Sequential Models, Time series

Saya Higuchi, Sebastian Kairat, Sander Bohte, Sebastian Otte

The resonate-and-fire (RF) neuron, introduced over two decades ago, is a simple, efficient, yet biologically plausible spiking neuron model, which can extract frequency patterns within the time domain due to its resonating membrane dynamics. However, previous RF formulations suffer from intrinsic shortcomings that limit effective learning and prevent exploiting the principled advantage of RF neurons. Here, we introduce the balanced RF (BRF) neuron, which alleviates some of the intrinsic limitations of vanilla RF neurons and demonstrates its effectiveness within recurrent spiking neural networks (RSNNs) on various sequence learning tasks. We show that networks of BRF neurons achieve overall higher task performance, produce only a fraction of the spikes, and require significantly fewer parameters as compared to modern RSNNs. Moreover, BRF-RSNN consistently provide much faster and more stable training convergence, even when bridging many hundreds of time steps during backpropagation through time (BPTT). These results underscore that our BRF-RSNN is a strong candidate for future large-scale RSNN architectures, further lines of research in SNN methodology, and more efficient hardware implementations.

Miscellaneous Aspects of Machine Learning · Causality

Shiv Shankar, Ritwik Sinha, Madalina Fiterau

Measuring human feedback via randomized experimentation is a cornerstone of data-driven decision-making. The methodology used to estimate user preferences from their online behaviours is critically dependent on user identifiers. However, in today's digital landscape, consumers frequently interact with content across multiple devices, which are often recorded with different identifiers for the same consumer. The inability to match different device identities across consumers poses significant challenges for accurately estimating human preferences and other causal effects. Moreover, without strong assumptions about the device-user graph, the causal effects might not be identifiable. In this paper, we propose HIFIVE, a variational method to solve the problem of estimating global average treatment effects (GATE) from a fragmented view of exposures and outcomes. Experiments show that our estimator is superior to standard estimators, with a lower bias and greater robustness to network uncertainty.

Applications · Language, Speech and Dialog

Jungil Kong, Junmo Lee, Jeongmin Kim, Beomjeong Kim, JIHOON PARK, Dohee Kong, Changheon Lee, Sangjin Kim

In this work, we propose a novel method for modeling numerous speakers, which enables expressing the overall characteristics of speakers in detail like a trained multi-speaker model without additional training on the target speaker's dataset. Although various works with similar purposes have been actively studied, their performance has not yet reached that of trained multi-speaker models due to their fundamental limitations. To overcome previous limitations, we propose effective methods for feature learning and representing target speakers' speech characteristics by discretizing the features and conditioning them to a speech synthesis model. Our method obtained a significantly higher similarity mean opinion score (SMOS) in subjective similarity evaluation than seen speakers of a high-performance multi-speaker model, even with unseen speakers. The proposed method also outperforms a zero-shot method by significant margins. Furthermore, our method shows remarkable performance in generating new artificial speakers. In addition, we demonstrate that the encoded latent features are sufficiently informative to reconstruct an original speaker's speech completely. It implies that our method can be used as a general methodology to encode and reconstruct speakers' characteristics in various tasks.

Probabilistic Methods · Monte Carlo and Sampling Methods

Louis Grenioux, Maxence Noble, Marylou Gabrié, Alain Oliviero Durmus

Building upon score-based learning, new interest in stochastic localization techniques has recently emerged. In these models, one seeks to noise a sample from the data distribution through a stochastic process, called observation process, and progressively learns a denoiser associated to this dynamics. Apart from specific applications, the use of stochastic localization for the problem of sampling from an unnormalized target density has not been explored extensively. This work contributes to fill this gap. We consider a general stochastic localization framework and introduce an explicit class of observation processes, associated with flexible denoising schedules. We provide a complete methodology, *Stochastic Localization via Iterative Posterior Sampling* (**SLIPS**), to obtain approximate samples of these dynamics, and as a by-product, samples from the target distribution. Our scheme is based on a Markov chain Monte Carlo estimation of the denoiser and comes with detailed practical guidelines. We illustrate the benefits and applicability of **SLIPS** on several benchmarks of multi-modal distributions, including Gaussian mixtures in increasing dimensions, Bayesian logistic regression and a high-dimensional field system from statistical-mechanics.

Deep Learning · Attention Mechanisms

Dennis Wu, Jerry Yao-Chieh Hu, Teng-Yun Hsiao, Han Liu

We propose a two-stage optimization formulation for the memory retrieval dynamics of modern Hopfield models, termed $\mathtt{U\text{-}Hop}$. Our key contribution is a learnable feature map $\Phi$ which transforms the Hopfield energy function into a kernel space. This transformation ensures convergence between the local minima of energy and the fixed points of retrieval dynamics within the kernel space. Consequently, the kernel norm induced by $\Phi$ serves as a novel similarity measure. It utilizes the stored memory patterns as learning data to enhance memory capacity across all modern Hopfield models. Specifically, we accomplish this by constructing a separation loss $\mathcal{L}_\Phi$ that separates the local minima of kernelized energy by separating stored memory patterns in kernel space. Methodologically, $\mathtt{U\text{-}Hop}$ memory retrieval process consists of: **(Stage I:)** minimizing separation loss for a more uniformed memory (local minimum) distribution, followed by **(Stage II:)** standard Hopfield energy minimization for memory retrieval. This results in significant reduction of possible meta-stable states in the Hopfield energy function, thus preventing memory confusion. Empirically, with real-world datasets, we demonstrate that $\mathtt{U\text{-}Hop}$ outperforms all existing modern Hopfield models and SOTA similarity measures, achieving a substantial margin in both associative memory retrieval and deep learning tasks. Code is available at [GitHub](https://github.com/MAGICS-LAB/UHop); future updates are on [arXiv](https://arxiv.org/abs/2404.03827).

Social Aspects · Accountability, Transparency and Interpretability

Francesco Paissan, Mirco Ravanelli, Cem Subakan

Despite the impressive performance of deep learning models across diverse tasks, their complexity poses challenges for interpretation. This challenge is particularly evident for audio signals, where conveying interpretations becomes inherently difficult. To address this issue, we introduce Listenable Maps for Audio Classifiers (L-MAC), a posthoc interpretation method that generates faithful and listenable interpretations. L-MAC utilizes a decoder on top of a pretrained classifier to generate binary masks that highlight relevant portions of the input audio. We train the decoder with a loss function that maximizes the confidence of the classifier decision on the masked-in portion of the audio while minimizing the probability of model output for the masked-out portion. Quantitative evaluations on both in-domain and out-of-domain data demonstrate that L-MAC consistently produces more faithful interpretations than several gradient and masking-based methodologies. Furthermore, a user study confirms that, on average, users prefer the interpretations generated by the proposed technique.

Social Aspects · Accountability, Transparency and Interpretability

Francesco Paissan, Mirco Ravanelli, Cem Subakan

Despite the impressive performance of deep learning models across diverse tasks, their complexity poses challenges for interpretation. This challenge is particularly evident for audio signals, where conveying interpretations becomes inherently difficult. To address this issue, we introduce Listenable Maps for Audio Classifiers (L-MAC), a posthoc interpretation method that generates faithful and listenable interpretations. L-MAC utilizes a decoder on top of a pretrained classifier to generate binary masks that highlight relevant portions of the input audio. We train the decoder with a loss function that maximizes the confidence of the classifier decision on the masked-in portion of the audio while minimizing the probability of model output for the masked-out portion. Quantitative evaluations on both in-domain and out-of-domain data demonstrate that L-MAC consistently produces more faithful interpretations than several gradient and masking-based methodologies. Furthermore, a user study confirms that, on average, users prefer the interpretations generated by the proposed technique.

Reinforcement Learning · Multi-agent

Bin Zhang, Hangyu Mao, Lijuan Li, Zhiwei Xu, dapeng Li, Rui Zhao, Guoliang Fan

Asynchronous action coordination presents a pervasive challenge in Multi-Agent Systems (MAS), which can be represented as a Stackelberg game (SG). However, the scalability of existing Multi-Agent Reinforcement Learning (MARL) methods based on SG is severely restricted by network architectures or environmental settings. To address this issue, we propose the Stackelberg Decision Transformer (STEER). It efficiently manages decision-making processes by incorporating the hierarchical decision structure of SG, the modeling capability of autoregressive sequence models, and the exploratory learning methodology of MARL. Our approach exhibits broad applicability across diverse task types and environmental configurations in MAS. Experimental results demonstrate both the convergence of our method towards Stackelberg equilibrium strategies and its superiority over strong baselines in complex scenarios.

Applications · Physics

Sohei Arisaka, Qianxiao Li

Scientific computing is an essential tool for scientific discovery and engineering design, and its computational cost is always a main concern in practice. To accelerate scientific computing, it is a promising approach to use machine learning (especially meta-learning) techniques for selecting hyperparameters of traditional numerical methods. There have been numerous proposals to this direction, but many of them require automatic-differentiable numerical methods. However, in reality, many practical applications still depend on well-established but non-automatic-differentiable legacy codes, which prevents practitioners from applying the state-of-the-art research to their own problems. To resolve this problem, we propose a non-intrusive methodology with a novel gradient estimation technique to combine machine learning and legacy numerical codes without any modification. We theoretically and numerically show the advantage of the proposed method over other baselines and present applications of accelerating established non-automatic-differentiable numerical solvers implemented in PETSc, a widely used open-source numerical software library.

Yao Mu, Junting Chen, Qing-Long Zhang, Shoufa Chen, Qiaojun Yu, Chongjian GE, Runjian Chen, Zhixuan Liang, Mengkang Hu, Chaofan Tao 等

Robotic behavior synthesis, the problem of understanding multimodal inputs and generating precise physical control for robots, is an important part of Embodied AI. Despite successes in applying multimodal large language models for high-level understanding, it remains challenging to translate these conceptual understandings into detailed robotic actions while achieving generalization across various scenarios. In this paper, we propose a tree-structured multimodal code generation framework for generalized robotic behavior synthesis, termed RoboCodeX. RoboCodeX decomposes high-level human instructions into multiple object-centric manipulation units consisting of physical preferences such as affordance and safety constraints, and applies code generation to introduce generalization ability across various robotics platforms. To further enhance the capability to map conceptual and perceptual understanding into control commands, a specialized multimodal reasoning dataset is collected for pre-training and an iterative self-updating methodology is introduced for supervised fine-tuning. Extensive experiments demonstrate that RoboCodeX achieves state-of-the-art performance in both simulators and real robots on four different kinds of manipulation tasks and one embodied navigation task.

Applications

Yuhao Wang, Qiang Zhang, Ming Qin, Xiang Zhuang, Xiaotong Li, Zhichen Gong, Zeyuan Wang, Yu Zhao, Jianhua Yao, Keyan Ding 等

Directed evolution, a cornerstone of protein optimization, is to harness natural mutational processes to enhance protein functionality. Existing Machine Learning-assisted Directed Evolution (MLDE) methodologies typically rely on data-driven strategies and often overlook the profound domain knowledge in biochemical fields. In this paper, we introduce a novel Knowledge-aware Reinforced Language Model (KnowRLM) for MLDE. An Amino Acid Knowledge Graph (AAKG) is constructed to represent the intricate biochemical relationships among amino acids. We further propose a Protein Language Model (PLM)-based policy network that iteratively samples mutants through preferential random walks on the AAKG using a dynamic sliding window mechanism. The novel mutants are actively sampled to fine-tune a fitness predictor as the reward model, providing feedback to the knowledge-aware policy. Finally, we optimize the whole system in an active learning approach that mimics biological settings in practice.KnowRLM stands out for its ability to utilize contextual amino acid information from knowledge graphs, thus attaining advantages from both statistical patterns of protein sequences and biochemical properties of amino acids.Extensive experiments demonstrate the superior performance of KnowRLM in more efficiently identifying high-fitness mutants compared to existing methods.

Deep Learning · Sequential Models, Time series

Andrea Cini, Danilo Mandic, Cesare Alippi

Relationships among time series can be exploited as inductive biases in learning effective forecasting models. In hierarchical time series, relationships among subsets of sequences induce hard constraints (hierarchical inductive biases) on the predicted values. In this paper, we propose a graph-based methodology to unify relational and hierarchical inductive biases in the context of deep learning for time series forecasting. In particular, we model both types of relationships as dependencies in a pyramidal graph structure, with each pyramidal layer corresponding to a level of the hierarchy. By exploiting modern - trainable - graph pooling operators we show that the hierarchical structure, if not available as a prior, can be learned directly from data, thus obtaining cluster assignments aligned with the forecasting objective. A differentiable reconciliation stage is incorporated into the processing architecture, allowing hierarchical constraints to act both as an architectural bias as well as a regularization element for predictions. Simulation results on representative datasets show that the proposed method compares favorably against the state of the art.

Deep Learning · Attention Mechanisms

Chenwei Xu, Yu-Chao Huang, Jerry Yao-Chieh Hu, Weijian Li, Ammar Gilani, Hsi-Sheng Goan, Han Liu

We introduce the **Bi**-Directional **S**parse **Hop**field Network (**BiSHop**), a novel end-to-end framework for tabular learning. BiSHop handles the two major challenges of deep tabular learning: non-rotationally invariant data structure and feature sparsity in tabular data. Our key motivation comes from the recently established connection between associative memory and attention mechanisms. Consequently, BiSHop uses a dual-component approach, sequentially processing data both column-wise and row-wise through two interconnected directional learning modules. Computationally, these modules house layers of generalized sparse modern Hopfield layers, a sparse extension of the modern Hopfield model with learnable sparsity. Methodologically, BiSHop facilitates multi-scale representation learning, capturing both intra-feature and inter-feature interactions, with adaptive sparsity at each scale. Empirically, through experiments on diverse real-world datasets, BiSHop surpasses current SOTA methods with significantly fewer HPO runs, marking it a robust solution for deep tabular learning. The code is available on [GitHub](https://github.com/MAGICS-LAB/BiSHop); future updates are on [arXiv](https://arxiv.org/abs/2404.03830).

Applications · Computer Vision

Eduard Zamfir, Zongwei Wu, Nancy Mehta, Yulun Zhang, Radu Timofte

Reconstructing high-resolution (HR) images from low-resolution (LR) inputs poses a significant challenge in image super-resolution (SR). While recent approaches have demonstrated the efficacy of intricate operations customized for various objectives, the straightforward stacking of these disparate operations can result in a substantial computational burden, hampering their practical utility. In response, we introduce SeemoRe, an efficient SR model employing expert mining. Our approach strategically incorporates experts at different levels, adopting a collaborative methodology. At the macro scale, our experts address rank-wise and spatial-wise informative features, providing a holistic understanding. Subsequently, the model delves into the subtleties of rank choice by leveraging a mixture of low-rank experts. By tapping into experts specialized in distinct key factors crucial for accurate SR, our model excels in uncovering intricate intra-feature details. This collaborative approach is reminiscent of the concept of ``see more", allowing our model to achieve an optimal performance with minimal computational costs in efficient settings.

Social Aspects · Trustworthy Machine Learning

Eleni Straitouri, Manuel Gomez-Rodriguez

Decision support systems for classification tasks are predominantly designed to predict the value of the ground truth labels. However, since their predictions are not perfect, these systems also need to make human experts understand when and how to use these predictions to update their own predictions. Unfortunately, this has been proven challenging. In this context, it has been recently argued that an alternative type of decision support systems may circumvent this challenge. Rather than providing a single label prediction, these systems provide a set of label prediction values constructed using a conformal predictor, namely a prediction set, and forcefully ask experts to predict a label value from the prediction set. However, the design and evaluation of these systems have so far relied on stylized expert models, questioning their promise. In this paper, we revisit the design of this type of systems from the perspective of online learning and develop a methodology that does not require, nor assumes, an expert model. Our methodology leverages the nested structure of the prediction sets provided by any conformal predictor and a natural counterfactual monotonicity assumption to achieve an exponential improvement in regret in comparison to vanilla bandit algorithms. We conduct a large-scale human subject study ($n = 2{,}751$) to compare our methodology to several competitive baselines. The results show that, for decision support systems based on prediction sets, limiting experts’ level of agency leads to greater performance than allowing experts to always exercise their own agency.