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Applications · Everything Else

Geewon Suh, Gyeongjo Hwang, SeokjunKang, Doojin Baek, Mingeun Kang

RNA properties, such as function and stability, are intricately tied to their two-dimensional conformations. This has spurred the development of computational models for predicting the RNA secondary structures, leveraging dynamic programming or machine learning (ML) techniques. These structures are governed by specific rules; for example, only Watson-Crick and Wobble pairs are allowed, and sequences must not form sharp bends. Recent efforts introduced a systematic approach to post-process the predictions made by ML algorithms, aiming to modify them to respect the constraints. However, we still observe instances violating the requirements, significantly reducing biological relevance. To address this challenge, we present a novel post-processing framework for ML-based predictions on RNA secondary structures, inspired by the assignment problem in integer linear programming. Our algorithm offers a theoretical guarantee, ensuring that the resulting predictions adhere to the fundamental constraints of RNAs. Empirical evidence supports the efficacy of our approach, demonstrating improved predictive performance with no constraint violation, while requiring less running time.

Miscellaneous Aspects of Machine Learning · Unsupervised and Semi-supervised Learning

Zhangyu Wang, Gengchen Mai, Krzysztof Janowicz, Ni Lao

A wide range of (multivariate) temporal (1D) and spatial (2D) data analysis tasks, such as grouping vehicle sensor trajectories, can be formulated as clustering with given metric constraints. Existing metric-constrained clustering algorithms overlook the rich correlation between feature similarity and metric distance, i.e., metric autocorrelation. The model-based variations of these clustering algorithms (e.g. TICC and STICC) achieve SOTA performance, yet suffer from computational instability and complexity by using a metric-constrained Expectation-Maximization procedure. In order to address these two problems, we propose a novel clustering algorithm, MC-GTA (**M**odel-based **C**lustering via **G**oodness-of-fit **T**ests with **A**utocorrelations). Its objective is only composed of pairwise weighted sums of feature similarity terms (square Wasserstein-2 distance) and metric autocorrelation terms (a novel multivariate generalization of classic semivariogram). We show that MC-GTA is effectively minimizing the total hinge loss for intra-cluster observation pairs not passing goodness-of-fit tests, i.e., statistically not originating from the same distribution. Experiments on 1D/2D synthetic and real-world datasets demonstrate that MC-GTA successfully incorporates metric autocorrelation. It outperforms strong baselines by large margins (up to 14.3% in ARI and 32.1% in NMI) with faster and stabler optimization (>10x speedup).

Miscellaneous Aspects of Machine Learning · Everything Else

Yue Xu, Zhilin Lin, Yusong Qiu, Cewu Lu, Yong-Lu Li

Though dataset distillation has witnessed rapid development in recent years, the distillation of multimodal data, e.g., image-text pairs, poses unique and under-explored challenges. Unlike unimodal data, image-text contrastive learning (ITC) data lack inherent categorization and should instead place greater emphasis on modality correspondence. In this work, we propose **Lo**w-**R**ank **S**imilarity Mining (**LoRS**) for multimodal dataset distillation, that concurrently distills a ground truth similarity matrix with image-text pairs, and leverages low-rank factorization for efficiency and scalability. The proposed approach brings significant improvement to the existing algorithms, marking a significant contribution to the field of visual-language dataset distillation. We advocate adopting LoRS as a foundational synthetic data setup for image-text dataset distillation. Our code is available at https://github.com/silicx/LoRS_Distill.

Social Aspects · Fairness, Equity, Justice and Safety

Wasim Huleihel, Yehonathan Refael

Social media platforms (SMPs) leverage algorithmic filtering (AF) as a means of selecting the content that constitutes a user's feed with the aim of maximizing their rewards. Selectively choosing the contents to be shown on the user's feed may yield a certain extent of influence, either minor or major, on the user's decision-making, compared to what it would have been under a natural/fair content selection. As we have witnessed over the past decade, algorithmic filtering can cause detrimental side effects, ranging from biasing individual decisions to shaping those of society as a whole, for example, diverting users' attention from whether to get the COVID-19 vaccine or inducing the public to choose a presidential candidate. The government's constant attempts to regulate the adverse effects of AF are often complicated, due to bureaucracy, legal affairs, and financial considerations. On the other hand SMPs seek to monitor their own algorithmic activities to avoid being fined for exceeding the allowable threshold. In this paper, we mathematically formalize this framework and utilize it to construct a data-driven statistical auditing procedure to regulate AF from deflecting users' beliefs over time, along with sample complexity guarantees. This state-of-the-art algorithm can be used either by authorities acting as external regulators or by SMPs for self-auditing.

Reinforcement Learning

Kolby Nottingham, Bodhisattwa Prasad Majumder, Bhavana Dalvi, Sameer Singh, Peter Clark, Roy Fox

Large language models (LLMs) have recently been used for sequential decision making in interactive environments. However, leveraging environment reward signals for continual LLM actor improvement is not straightforward. We propose Skill Set Optimization (SSO) for improving LLM actor performance through constructing and refining sets of transferable skills. SSO constructs skills by extracting common subtrajectories with high rewards and generating subgoals and instructions to represent each skill. These skills are provided to the LLM actor in-context to reinforce behaviors with high rewards. Then, SSO further refines the skill set by pruning skills that do not continue to result in high rewards. We evaluate our method in the classic videogame NetHack and the text environment ScienceWorld to demonstrate SSO's ability to optimize a set of skills and perform in-context policy improvement. SSO outperforms baselines by 40% in our custom NetHack task and outperforms the previous state-of-the-art in ScienceWorld by 35%.

Reinforcement Learning · Deep RL

Ignat Georgiev, Krishnan Srinivasan, Jie Xu, Eric Heiden, Animesh Garg

Model-Free Reinforcement Learning (MFRL), leveraging the policy gradient theorem, has demonstrated considerable success in continuous control tasks. However, these approaches are plagued by high gradient variance due to zeroth-order gradient estimation, resulting in suboptimal policies. Conversely, First-Order Model-Based Reinforcement Learning (FO-MBRL) methods employing differentiable simulation provide gradients with reduced variance but are susceptible to sampling error in scenarios involving stiff dynamics, such as physical contact. This paper investigates the source of this error and introduces Adaptive Horizon Actor-Critic (AHAC), an FO-MBRL algorithm that reduces gradient error by adapting the model-based horizon to avoid stiff dynamics. Empirical findings reveal that AHAC outperforms MFRL baselines, attaining 40% more reward across a set of locomotion tasks and efficiently scaling to high-dimensional control environments with improved wall-clock-time efficiency. [adaptive-horizon-actor-critic.github.io](https://adaptive-horizon-actor-critic.github.io/)

Optimization

Rudrajit Das, Xi Chen, Bertram Ieong, Parikshit Bansal, Sujay Sanghavi

It is well known that selecting samples with large losses/gradients can significantly reduce the number of training steps. However, the selection overhead is often too high to yield any meaningful gains in terms of overall training time. In this work, we focus on the greedy approach of selecting samples with large *approximate losses* instead of exact losses in order to reduce the selection overhead. For smooth convex losses, we show that such a greedy strategy can converge to a constant factor of the minimum value of the average loss in fewer iterations than the standard approach of random selection. We also theoretically quantify the effect of the approximation level. We then develop SIFT which uses early exiting to obtain approximate losses with an intermediate layer's representations for sample selection. We evaluate SIFT on the task of training a 110M parameter 12 layer BERT base model, and show significant gains (in terms of training hours and number of backpropagation steps) without any optimized implementation over vanilla training. For e.g., to reach 64% validation accuracy, SIFT with exit at the first layer takes $\sim$ 43 hours compared to $\sim$ 57 hours of vanilla training.

Applications · Neuroscience, Cognitive Science

Yididiya Nadew, Xuhui Fan, Christopher J Quinn

Gaussian process factor analysis (GPFA) is a latent variable modeling technique commonly used to identify smooth, low-dimensional latent trajectories underlying high-dimensional neural recordings. Specifically, researchers model spiking rates as Gaussian observations, resulting in tractable inference. Recently, GPFA has been extended to model spike count data. However, due to the non-conjugacy of the likelihood, the inference becomes intractable. Prior works rely on either black-box inference techniques, numerical integration or polynomial approximations of the likelihood to handle intractability. To overcome this challenge, we propose a conditionally-conjugate Gaussian process factor analysis (ccGPFA) resulting in both analytically and computationally tractable inference for modeling neural activity from spike count data. In particular, we develop a novel data augmentation based method that renders the model conditionally conjugate. Consequently, our model enjoys the advantage of simple closed-form updates using a variational EM algorithm. Furthermore, due to its conditional conjugacy, we show our model can be readily scaled using sparse Gaussian Processes and accelerated inference via natural gradients. To validate our method, we empirically demonstrate its efficacy through experiments.

Theory · Probabilistic Methods

Chen Xu, Hanyang Jiang, Yao Xie

Conformal prediction (CP) has been a popular method for uncertainty quantification because it is distribution-free, model-agnostic, and theoretically sound. For forecasting problems in supervised learning, most CP methods focus on building prediction intervals for univariate responses. In this work, we develop a sequential CP method called $\texttt{MultiDimSPCI}$ that builds prediction $\textit{regions}$ for a multivariate response, especially in the context of multivariate time series, which are not exchangeable. Theoretically, we estimate $\textit{finite-sample}$ high-probability bounds on the conditional coverage gap. Empirically, we demonstrate that $\texttt{MultiDimSPCI}$ maintains valid coverage on a wide range of multivariate time series while producing smaller prediction regions than CP and non-CP baselines.

Reinforcement Learning · Deep RL

Michel Ma, Tianwei Ni, Clement Gehring, Pierluca D'Oro, Pierre-Luc Bacon

A natural approach for reinforcement learning is to predict future rewards by unrolling a neural network world model, and to backpropagate through the resulting computational graph to learn a control policy. However, this method often becomes impractical for long horizons, since typical world models induce hard-to-optimize loss landscapes. Transformers are known to efficiently propagate gradients over long horizons: could they be the solution to this problem? Surprisingly, we show that commonly-used transformer world models produce circuitous gradient paths, which can be detrimental to long-range policy gradients. To tackle this challenge, we propose a class of world models called Action-conditioned World Models (AWMs), designed to provide more direct routes for gradient propagation. We integrate such AWMs into a policy gradient framework that underscores the relationship between network architectures and the policy gradient updates they inherently represent. We demonstrate that AWMs can generate optimization landscapes that are easier to navigate even when compared to those from the simulator itself. This property allows transformer AWMs to produce better policies than competitive baselines in realistic long-horizon tasks.

Social Aspects · Trustworthy Machine Learning

Boqi Li, Weiwei Liu

The rising threat of backdoor poisoning attacks (BPAs) on Deep Neural Networks (DNNs) has become a significant concern in recent years. In such attacks, the adversaries strategically target a specific class and generate a poisoned training set. The neural network (NN), well-trained on the poisoned training set, is able to predict any input with the trigger pattern as the targeted label, while maintaining accurate outputs for clean inputs. However, why the BPAs work remains less explored. To fill this gap, we employ a dirty-label attack and conduct a detailed analysis of BPAs in a two-layer convolutional neural network. We provide theoretical insights and results on the effectiveness of BPAs. Our experimental results on two real-world datasets validate our theoretical findings.

Deep Learning · Other Representation Learning

Ouail Kitouni, Niklas Nolte, Víctor Samuel Pérez-Díaz, Sokratis Trifinopoulos, Mike Williams

Mechanistic Interpretability (MI) proposes a path toward fully understanding how neural networks make their predictions. Prior work demonstrates that even when trained to perform simple arithmetic, models can implement a variety of algorithms (sometimes concurrently) depending on initialization and hyperparameters. Does this mean neuron-level interpretability techniques have limited applicability? Here, we argue that high-dimensional neural networks can learn *useful* low-dimensional representations of the data they were trained on, going beyond simply making good predictions: Such representations can be understood with the MI lens and provide insights that are surprisingly faithful to human-derived domain knowledge. This indicates that such approaches to interpretability can be useful for deriving a new understanding of a problem from models trained to solve it. As a case study, we extract nuclear physics concepts by studying models trained to reproduce nuclear data.

Reinforcement Learning · Everything Else

Harley Wiltzer, Jesse Farebrother, Arthur Gretton, Yunhao Tang, Andre Barreto, Will Dabney, Marc Bellemare, Mark Rowland

This paper contributes a new approach for distributional reinforcement learning which elucidates a clean separation of transition structure and reward in the learning process. Analogous to how the successor representation (SR) describes the expected consequences of behaving according to a given policy, our distributional successor measure (SM) describes the distributional consequences of this behaviour. We formulate the distributional SM as a distribution over distributions and provide theory connecting it with distributional and model-based reinforcement learning. Moreover, we propose an algorithm that learns the distributional SM from data by minimizing a two-level maximum mean discrepancy. Key to our method are a number of algorithmic techniques that are independently valuable for learning generative models of state. As an illustration of the usefulness of the distributional SM, we show that it enables zero-shot risk-sensitive policy evaluation in a way that was not previously possible.

Optimization

Gonçalo Mordido, Pranshu Malviya, Aristide Baratin, Sarath Chandar

Sharpness-aware minimization (SAM) methods have gained increasing popularity by formulating the problem of minimizing both loss value and loss sharpness as a minimax objective. In this work, we increase the efficiency of the maximization and minimization parts of SAM's objective to achieve a better loss-sharpness trade-off. By taking inspiration from the Lookahead optimizer, which uses multiple descent steps ahead, we propose Lookbehind, which performs multiple ascent steps behind to enhance the maximization step of SAM and find a worst-case perturbation with higher loss. Then, to mitigate the variance in the descent step arising from the gathered gradients across the multiple ascent steps, we employ linear interpolation to refine the minimization step. Lookbehind leads to a myriad of benefits across a variety of tasks. Particularly, we show increased generalization performance, greater robustness against noisy weights, as well as improved learning and less catastrophic forgetting in lifelong learning settings. Our code is available at https://github.com/chandar-lab/Lookbehind-SAM.

Social Aspects · Accountability, Transparency and Interpretability

Shayne Longpre, Robert Mahari, Naana Obeng-Marnu, William Brannon, Tobin South, Katy Gero, Alex Pentland, Jad Kabbara

New capabilities in foundation models are owed in large part to massive, widely-sourced, and under-documented training data collections. Existing practices in data collection have led to challenges in tracing authenticity, verifying consent, preserving privacy, addressing representation and bias, respecting copyright, and overall developing ethical and trustworthy foundation models. In response, regulation is emphasizing the need for training data transparency to understand foundation models’ limitations. Based on a large-scale analysis of the foundation model training data landscape and existing solutions, we identify the missing infrastructure to facilitate responsible foundation model development practices. We examine the current shortcomings of common tools for tracing data authenticity, consent, and documentation, and outline how policymakers, developers, and data creators can facilitate responsible foundation model development by adopting universal data provenance standards.

Deep Learning · Theory

Barna Saha, Christopher Ye

Attention is at the heart of the popular Transformer architecture, yet suffers from quadratic time and memory complexity. In a recent significant development, FlashAttention shows that the I/O complexity of attention is the true bottleneck in scaling Transformers. Given two levels of memory hierarchy, a fast cache (e.g. GPU on-chip SRAM) where computation happens and a slow memory (e.g. GPU high-bandwidth memory) where the data resides, the I/O complexity measures the number of accesses to the slow memory. FlashAttention is an I/O-aware algorithm for self-attention that requires $\frac{N^2d^2}{M}$ I/O operations where $N$ is the dimension of the attention matrix, $d$ is the head-dimension and $M$ is the size of cache. Naturally, to further reduce the computational costs of Attention, the authors ask the question: is FlashAttention's I/O complexity optimal for every value of $M$? We resolve the above question in its full generality by showing an I/O complexity lower bound that matches the upper bound provided by FlashAttention for any values of $M \geq d^2$ within any constant factors. Moreover, our lower bounds do not rely on using combinatorial matrix multiplication for computing the attention matrix: even if one uses fast matrix multiplication, the above I/O complexity bounds cannot be improved. Further, we give a better algorithm with lower I/O complexity for $M < d^2$, and show that it is optimal for combinatorial algorithms. We do so by introducing a new communication complexity protocol for matrix compression, and connecting communication complexity to I/O complexity. We believe this connection could be of independent interest and will find more applications in proving I/O complexity lower bounds in future.

Deep Learning · Sequential Models, Time series

Yara Shamshoum, Nitzan Hodos, Yuval Sieradzki, Assaf Schuster

Many recent works use machine learning models to solve various complex algorithmic problems. However, these models attempt to reach a solution without considering the problem's required computational complexity, which can be detrimental to their ability to solve it correctly. In this work we investigate the effect of computational time and memory on generalization of implicit algorithmic solvers. To do so, we focus on the Differentiable Neural Computer (DNC), a general problem solver that also lets us reason directly about its usage of time and memory. In this work, we argue that the number of planning steps the model is allowed to take, which we call ”planning budget”, is a constraint that can cause the model to generalize poorly and hurt its ability to fully utilize its external memory. We evaluate our method on Graph Shortest Path, Convex Hull, Graph MinCut and Associative Recall, and show how the planning budget can drastically change the behavior of the learned algorithm, in terms of learned time complexity, training time, stability and generalization to inputs larger than those seen during training.

Deep Learning · Generative Models and Autoencoders

Zalan Fabian, Berk Tinaz, Mahdi Soltanolkotabi

Diffusion models have established new state of the art in a multitude of computer vision tasks, including image restoration. Diffusion-based inverse problem solvers generate reconstructions of exceptional visual quality from heavily corrupted measurements. However, in what is widely known as the perception-distortion trade-off, the price of perceptually appealing reconstructions is often paid in declined distortion metrics, such as PSNR. Distortion metrics measure faithfulness to the observation, a crucial requirement in inverse problems. In this work, we propose a novel framework for inverse problem solving, namely we assume that the observation comes from a stochastic degradation process that gradually degrades and noises the original clean image. We learn to reverse the degradation process in order to recover the clean image. Our technique maintains consistency with the original measurement throughout the reverse process, and allows for great flexibility in trading off perceptual quality for improved distortion metrics and sampling speedup via early-stopping. We demonstrate the efficiency of our method on different high-resolution datasets and inverse problems, achieving great improvements over other state-of-the-art diffusion-based methods with respect to both perceptual and distortion metrics.

Deep Learning · Self-Supervised Learning

Jeongheon Oh, Kibok Lee

Supervised contrastive representation learning has been shown to be effective in various transfer learning scenarios. However, while asymmetric non-contrastive learning (ANCL) often outperforms its contrastive learning counterpart in self-supervised representation learning, the extension of ANCL to supervised scenarios is less explored. To bridge the gap, we study ANCL for supervised representation learning, coined SupSiam and SupBYOL, leveraging labels in ANCL to achieve better representations. The proposed supervised ANCL framework improves representation learning while avoiding collapse. Our analysis reveals that providing supervision to ANCL reduces intra-class variance, and the contribution of supervision should be adjusted to achieve the best performance. Experiments demonstrate the superiority of supervised ANCL across various datasets and tasks. The code is available at: https://github.com/JH-Oh-23/Sup-ANCL.

Deep Learning · Generative Models and Autoencoders

Zalan Fabian, Berk Tinaz, Mahdi Soltanolkotabi

Inverse problems arise in a multitude of applications, where the goal is to recover a clean signal from noisy and possibly (non)linear observations. The difficulty of a reconstruction problem depends on multiple factors, such as the ground truth signal structure, the severity of the degradation and the complex interactions between the above. This results in natural sample-by-sample variation in the difficulty of a reconstruction problem. Our key observation is that most existing inverse problem solvers lack the ability to adapt their compute power to the difficulty of the reconstruction task, resulting in subpar performance and wasteful resource allocation. We propose a novel method, *severity encoding*, to estimate the degradation severity of corrupted signals in the latent space of an autoencoder. We show that the estimated severity has strong correlation with the true corruption level and can provide useful hints on the difficulty of reconstruction problems on a sample-by-sample basis. Furthermore, we propose a reconstruction method based on latent diffusion models that leverages the predicted degradation severities to fine-tune the reverse diffusion sampling trajectory and thus achieve sample-adaptive inference times. Our framework, Flash-Diffusion, acts as a wrapper that can be combined with any latent diffusion-based baseline solver, imbuing it with sample-adaptivity and acceleration. We perform experiments on both linear and nonlinear inverse problems and demonstrate that our technique greatly improves the performance of the baseline solver and achieves up to $10\times$ acceleration in mean sampling speed.