mtybilly/Instruct2DS huggingface dataset:
Structure-Aware E(3)-Invariant Molecular Conformer Aggregation Networks
Authors: Duy Minh Ho Nguyen, Nina Lukashina, Tai Nguyen, An Thai Le, Trungtin Nguyen, Nhat Ho, Jan Peters, Daniel Sonntag, Viktor Zaverkin, Mathias Niepert
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: A molecule’s 2D representation consists of its atoms, their attributes, and the molecule’s covalent bonds. A 3D (geometric) representation of a molecule is called a conformer and consists of its atom types and Cartesian coordinates. Every conformer has a potential energy, and the lower this energy, the more likely it occurs in nature. Most existing machine learning methods for molecular property prediction consider either 2D molecular graphs or 3D conformer structure representations in isolation. Inspired by recent work on using ensembles of conformers in conjunction with 2D graph representations, we propose E(3)-invariant molecular conformer aggregation networks. The method integrates a molecule’s 2D representation with that of multiple of its conformers. Contrary to prior work, we propose a novel 2D–3D aggregation mechanism based on a differentiable solver for the Fused Gromov-Wasserstein Barycenter problem and the use of an efficient conformer generation method based on distance geometry. We show that the proposed aggregation mechanism is E(3) invariant and propose an efficient GPU implementation. Moreover, we demonstrate that the aggregation mechanism helps to significantly outperform state-of-the-art molecule property prediction methods on established datasets.
Generative Conditional Distributions by Neural (Entropic) Optimal Transport
Authors: Bao Nguyen, Binh Nguyen, Hieu Trung Nguyen, Viet Anh Nguyen
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Learning conditional distributions is challenging because the desired outcome is not a single distribution but multiple distributions that correspond to multiple instances of the covariates. We introduce a novel neural entropic optimal transport method designed to effectively learn generative models of conditional distributions, particularly in scenarios characterized by limited sample sizes. Our method relies on the minimax training of two neural networks: a generative network parametrizing the inverse cumulative distribution functions of the conditional distributions and another network parametrizing the conditional Kantorovich potential. To prevent overfitting, we regularize the objective function by penalizing the Lipschitz constant of the network output. Our experiments on real-world datasets show the effectiveness of our algorithm compared to state-of-the-art conditional distribution learning techniques. Our implementation can be found at https://github.com/nguyenngocbaocmt02/GENTLE.
PIDformer: Transformer Meets Control Theory
Authors: Tam Minh Nguyen, Cesar A Uribe, Tan Minh Nguyen, Richard Baraniuk
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: In this work, we address two main shortcomings of transformer architectures: input corruption and rank collapse in their output representation. We unveil self-attention as an autonomous state-space model that inherently promotes smoothness in its solutions, leading to lower-rank outputs and diminished representation capacity. Moreover, the steady-state solution of the model is sensitive to input perturbations. We incorporate a Proportional-Integral-Derivative (PID) closed-loop feedback control system with a reference point into the model to improve robustness and representation capacity. This integration aims to preserve high-frequency details while bolstering model stability, rendering it more noise-resilient. The resulting controlled state-space model is theoretically proven robust and adept at addressing the rank collapse. Motivated by this control framework, we derive a novel class of transformers, PID-controlled Transformer (PIDformer), aimed at improving robustness and mitigating the rank-collapse issue inherent in softmax transformers. We empirically evaluate the model for advantages and robustness against baseline transformers across various practical tasks, including object classification, image segmentation, and language modeling.
Differentially private exact recovery for stochastic block models
Authors: Dung Nguyen, Anil Kumar Vullikanti
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Stochastic block models (SBMs) are a very commonly studied network model for community detection algorithms. In the standard form of an SBM, the $n$ vertices (or nodes) of a graph are generally divided into multiple pre-determined communities (or clusters). Connections between pairs of vertices are generated randomly and independently with pre-defined probabilities, which depend on the communities containing the two nodes. A fundamental problem in SBMs is the recovery of the community structure, and sharp information-theoretic bounds are known for recoverability for many versions of SBMs. Our focus here is the recoverability problem in SBMs when the network is private. Under the edge differential privacy model, we derive conditions for exact recoverability in three different versions of SBMs, namely Asymmetric SBM (when communities have non-uniform sizes), General Structure SBM (with outliers), and Censored SBM (with edge features). Our private algorithms have polynomial running time w.r.t. the input graph’s size, and match the recovery thresholds of the non-private setting when $εi̊ghtarrowınfty$. In contrast, the previous best results for recoverability in SBMs only hold for the symmetric case (equal size communities), and run in quasi-polynomial time, or in polynomial time with recovery thresholds being tight up to some constants from the non-private settings.
Novel Spectral Algorithms for the Partial Credit Model
Authors: Duc Nguyen, Anderson Ye Zhang
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: The Partial Credit Model (PCM) of Andrich (1978) and Masters (1982) is a fundamental model within the psychometric literature with wide-ranging modern applications. It models the integer-valued response that a subject gives to an item where there is a natural notion of monotonic progress between consecutive response values, such as partial scores on a test and customer ratings of a product. In this paper, we introduce a novel, time-efficient and accurate statistical spectral algorithm for inference under the PCM model. We complement our algorithmic contribution with in-depth non-asymptotic statistical analysis, the first of its kind in the literature. We show that the spectral algorithm enjoys the optimal error guarantee under three different metrics, all under reasonable sampling assumptions. We leverage the efficiency of the spectral algorithm to propose a novel EM-based algorithm for learning mixtures of PCMs. We perform comprehensive experiments on synthetic and real-life datasets covering education testing, recommendation systems, and financial investment applications. We show that the proposed spectral algorithm is competitive with previously introduced algorithms in terms of accuracy while being orders of magnitude faster.
Sliced Wasserstein with Random-Path Projecting Directions
Authors: Khai Nguyen, Shujian Zhang, Tam Le, Nhat Ho
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Slicing distribution selection has been used as an effective technique to improve the performance of parameter estimators based on minimizing sliced Wasserstein distance in applications. Previous works either utilize expensive optimization to select the slicing distribution or use slicing distributions that require expensive sampling methods. In this work, we propose an optimization-free slicing distribution that provides a fast sampling for the Monte Carlo estimation of expectation. In particular, we introduce the random-path projecting direction (RPD) which is constructed by leveraging the normalized difference between two random vectors following the two input measures. From the RPD, we derive the random-path slicing distribution (RPSD) and two variants of sliced Wasserstein, i.e., the Random-Path Projection Sliced Wasserstein (RPSW) and the Importance Weighted Random-Path Projection Sliced Wasserstein (IWRPSW). We then discuss the topological, statistical, and computational properties of RPSW and IWRPSW. Finally, we showcase the favorable performance of RPSW and IWRPSW in gradient flow and the training of denoising diffusion generative models on images.
On The Statistical Complexity of Offline Decision-Making
Authors: Thanh Nguyen-Tang, Raman Arora
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: We study the statistical complexity of offline decision-making with function approximation, establishing (near) minimax-optimal rates for stochastic contextual bandits and Markov decision processes. The performance limits are captured by the pseudo-dimension of the (value) function class and a new characterization of the behavior policy that <em>strictly</em> subsumes all the previous notions of data coverage in the offline decision-making literature. In addition, we seek to understand the benefits of using offline data in online decision-making and show nearly minimax-optimal rates in a wide range of regimes.
NExT: Teaching Large Language Models to Reason about Code Execution
Authors: Ansong Ni, Miltiadis Allamanis, Arman Cohan, Yinlin Deng, Kensen Shi, Charles Sutton, Pengcheng Yin
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: A fundamental skill among human developers is the ability to understand and reason about program execution. As an example, a programmer can mentally simulate code execution in natural language to debug and repair code (aka. rubber duck debugging). However, large language models (LLMs) of code are typically trained on the surface textual form of programs, thus may lack a semantic understanding of how programs execute at run-time. To address this issue, we propose NExT, a method to teach LLMs to inspect the execution traces of programs (variable states of executed lines) and reason about their run-time behavior through chain-of-thought (CoT) rationales. Specifically, NExT uses self-training to bootstrap a synthetic training set of execution-aware rationales that lead to correct task solutions (e.g., fixed programs) without laborious manual annotation. Experiments on program repair tasks based on MBPP and HumanEval demonstrate that NExT improves the fix rate of a PaLM 2 model, by 26.1% and 10.3% absolute, respectively, with significantly improved rationale quality as verified by automated metrics and human raters. Our model can also generalize to scenarios where program traces are absent at test-time.
On the Nonlinearity of Layer Normalization
Authors: Yunhao Ni, Yuxin Guo, Junlong Jia, Lei Huang
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Layer normalization (LN) is a ubiquitous technique in deep learning but our theoretical understanding to it remains elusive. This paper investigates a new theoretical direction for LN, regarding to its nonlinearity and representation capacity. We investigate the representation capacity of a network with layerwise composition of linear and LN transformations, referred to as LN-Net. We theoretically show that, given $m$ samples with any label assignment, an LN-Net with only 3 neurons in each layer and $O(m)$ LN layers can correctly classify them. We further show the lower bound of the VC dimension of an LN-Net. The nonlinearity of LN can be amplified by group partition, which is also theoretically demonstrated with mild assumption and empirically supported by our experiments. Based on our analyses, we consider to design neural architecture by exploiting and amplifying the nonlinearity of LN, and the effectiveness is supported by our experiments.
Risk-Sensitive Reward-Free Reinforcement Learning with CVaR
Authors: Xinyi Ni, Guanlin Liu, Lifeng Lai
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Exploration is a crucial phase in reinforcement learning (RL). The reward-free RL paradigm, as explored by (Jin et al., 2020), offers an efficient method to design exploration algorithms for risk-neutral RL across various reward functions with a single exploration phase. However, as RL applications in safety critical settings grow, there’s an increasing need for risk-sensitive RL, which considers potential risks in decision-making. Yet, efficient exploration strategies for risk-sensitive RL remain underdeveloped. This study presents a novel risk-sensitive reward-free framework based on Conditional Value-at-Risk (CVaR), designed to effectively address CVaR RL for any given reward function through a single exploration phase. We introduce the CVaR-RF-UCRL algorithm, which is shown to be $(ε,p)$-PAC, with a sample complexity upper bounded by $\tilde\mathcalOłeft(\fracS^2AH^4ε^2τ^2i̊ght)$ with $τ$ being the risk tolerance parameter. We also prove a $Ømegałeft(\fracS^2AH^2ε^2τ\g̊ht)$ lower bound for any CVaR-RF exploration algorithm, demonstrating the near-optimality of our algorithm. Additionally, we propose the planning algorithms: CVaR-VI and its more practical variant, CVaR-VI-DISC. The effectiveness and practicality of our CVaR reward-free approach are further validated through numerical experiments.
How Transformers Learn Causal Structure with Gradient Descent
Authors: Eshaan Nichani, Alex Damian, Jason D. Lee
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: The incredible success of transformers on sequence modeling tasks can be largely attributed to the self-attention mechanism, which allows information to be transferred between different parts of a sequence. Self-attention allows transformers to encode causal structure which makes them particularly suitable for sequence modeling. However, the process by which transformers learn such causal structure via gradient-based training algorithms remains poorly understood. To better understand this process, we introduce an in-context learning task that requires learning latent causal structure. We prove that gradient descent on a simplified two-layer transformer learns to solve this task by encoding the latent causal graph in the first attention layer. The key insight of our proof is that the gradient of the attention matrix encodes the mutual information between tokens. As a consequence of the data processing inequality, the largest entries of this gradient correspond to edges in the latent causal graph. As a special case, when the sequences are generated from in-context Markov chains, we prove that transformers learn an induction head (Olsson et al., 2022). We confirm our theoretical findings by showing that transformers trained on our in-context learning task are able to recover a wide variety of causal structures.
Online Cascade Learning for Efficient Inference over Streams
Authors: Lunyiu Nie, Zhimin Ding, Erdong Hu, Christopher Jermaine, Swarat Chaudhuri
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Large Language Models (LLMs) have a natural role in answering complex queries about data streams, but the high computational cost of LLM inference makes them infeasible in many such tasks. We propose <em>online cascade learning</em>, the first approach to address this challenge. The objective here is to learn a “cascade” of models, starting with lower-capacity models (such as logistic regression) and ending with a powerful LLM, along with a <em>deferral policy</em> that determines the model to be used on a given input. We formulate the task of learning cascades online as an imitation-learning problem, where smaller models are updated over time imitating the collected LLM demonstrations, and give a no-regret algorithm for the problem. Experimental results across four benchmarks show that our method parallels LLMs in accuracy while cutting down inference costs by as much as 90% with strong robustness against input distribution shifts, underscoring its efficacy and adaptability in stream processing. Our source code is available at https://github.com/flitternie/online_cascade_learning.
Compositional Text-to-Image Generation with Dense Blob Representations
Authors: Weili Nie, Sifei Liu, Morteza Mardani, Chao Liu, Benjamin Eckart, Arash Vahdat
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Existing text-to-image models struggle to follow complex text prompts, raising the need for extra grounding inputs for better controllability. In this work, we propose to decompose a scene into visual primitives - denoted as dense blob representations - that contain fine-grained details of the scene while being modular, human-interpretable, and easy-to-construct. Based on blob representations, we develop a blob-grounded text-to-image diffusion model, termed BlobGEN, for compositional generation. Particularly, we introduce a new masked cross-attention module to disentangle the fusion between blob representations and visual features. To leverage the compositionality of large language models (LLMs), we introduce a new in-context learning approach to generate blob representations from text prompts. Our extensive experiments show that BlobGEN achieves superior zero-shot generation quality and better layout-guided controllability on MS-COCO. When augmented by LLMs, our method exhibits superior numerical and spatial correctness on compositional image generation benchmarks.
Nearest Neighbour Score Estimators for Diffusion Generative Models
Authors: Matthew Niedoba, Dylan Green, Saeid Naderiparizi, Vasileios Lioutas, Jonathan Wilder Lavington, Xiaoxuan Liang, Yunpeng Liu, Ke Zhang, Setareh Dabiri, Adam Scibior, Berend Zwartsenberg, Frank Wood
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Score function estimation is the cornerstone of both training and sampling from diffusion generative models. Despite this fact, the most commonly used estimators are either biased neural network approximations or high variance Monte Carlo estimators based on the conditional score. We introduce a novel nearest neighbour score function estimator which utilizes multiple samples from the training set to dramatically decrease estimator variance. We leverage our low variance estimator in two compelling applications. Training consistency models with our estimator, we report a significant increase in both convergence speed and sample quality. In diffusion models, we show that our estimator can replace a learned network for probability-flow ODE integration, opening promising new avenues of future research. Code will be released upon paper acceptance.
Reward Model Learning vs. Direct Policy Optimization: A Comparative Analysis of Learning from Human Preferences
Authors: Andi Nika, Debmalya Mandal, Parameswaran Kamalaruban, Georgios Tzannetos, Goran Radanovic, Adish Singla
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: In this paper, we take a step towards a deeper understanding of learning from human preferences by systematically comparing the paradigm of reinforcement learning from human feedback (RLHF) with the recently proposed paradigm of direct preference optimization (DPO). We focus our attention on the class of loglinear policy parametrization and linear reward functions. In order to compare the two paradigms, we first derive minimax statistical bounds on the suboptimality gap induced by both RLHF and DPO, assuming access to an oracle that exactly solves the optimization problems. We provide a detailed discussion on the relative comparison between the two paradigms, simultaneously taking into account the sample size, policy and reward class dimensions, and the regularization temperature. Moreover, we extend our analysis to the approximate optimization setting and derive exponentially decaying convergence rates for both RLHF and DPO. Next, we analyze the setting where the ground-truth reward is not realizable and find that, while RLHF incurs a constant additional error, DPO retains its asymptotically decaying gap by just tuning the temperature accordingly. Finally, we extend our comparison to the Markov decision process setting, where we generalize our results with exact optimization. To the best of our knowledge, we are the first to provide such a comparative analysis for RLHF and DPO.
RoSA: Accurate Parameter-Efficient Fine-Tuning via Robust Adaptation
Authors: Mahdi Nikdan, Soroush Tabesh, Elvir Crnčević, Dan Alistarh
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: We investigate parameter-efficient fine-tuning (PEFT) methods that can provide good accuracy under limited computational and memory budgets in the context of large language models (LLMs). We present a new PEFT method called Robust Adaptation (RoSA) inspired by robust principal component analysis that jointly trains $\textitlow-rank$ and <em>highly-sparse</em> components on top of a set of fixed pretrained weights to efficiently approximate the performance of a full-fine-tuning (FFT) solution. Across a series of challenging generative tasks such as grade-school math and SQL query generation, which require fine-tuning for good performance, we show that RoSA outperforms LoRA, pure sparse fine-tuning, and alternative hybrid methods at the same parameter budget, and can even recover the performance of FFT on some tasks. We provide system support for RoSA to complement the training algorithm, specifically in the form of sparse GPU kernels which enable memory- and computationally-efficient training, and show that it is also compatible with low-precision base weights, resulting in the first joint representation combining quantization, low-rank and sparse approximations. Our code is available at https://github.com/IST-DASLab/RoSA.
REMEDI: Corrective Transformations for Improved Neural Entropy Estimation
Authors: Viktor Nilsson, Anirban Samaddar, Sandeep Madireddy, Pierre Nyquist
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Information theoretic quantities play a central role in machine learning. The recent surge in the complexity of data and models has increased the demand for accurate estimation of these quantities. However, as the dimension grows the estimation presents significant challenges, with existing methods struggling already in relatively low dimensions. To address this issue, in this work, we introduce REMEDI for efficient and accurate estimation of differential entropy, a fundamental information theoretic quantity. The approach combines the minimization of the cross-entropy for simple, adaptive base models and the estimation of their deviation, in terms of the relative entropy, from the data density. Our approach demonstrates improvement across a broad spectrum of estimation tasks, encompassing entropy estimation on both synthetic and natural data. Further, we extend important theoretical consistency results to a more generalized setting required by our approach. We illustrate how the framework can be naturally extended to information theoretic supervised learning models, with a specific focus on the Information Bottleneck approach. It is demonstrated that the method delivers better accuracy compared to the existing methods in Information Bottleneck. In addition, we explore a natural connection between REMEDI and generative modeling using rejection sampling and Langevin dynamics.
Indirectly Parameterized Concrete Autoencoders
Authors: Alfred Nilsson, Klas Wijk, Sai Bharath Chandra Gutha, Erik Englesson, Alexandra Hotti, Carlo Saccardi, Oskar Kviman, Jens Lagergren, Ricardo Vinuesa Motilva, Hossein Azizpour
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Feature selection is a crucial task in settings where data is high-dimensional or acquiring the full set of features is costly. Recent developments in neural network-based embedded feature selection show promising results across a wide range of applications. Concrete Autoencoders (CAEs), considered state-of-the-art in embedded feature selection, may struggle to achieve stable joint optimization, hurting their training time and generalization. In this work, we identify that this instability is correlated with the CAE learning duplicate selections. To remedy this, we propose a simple and effective improvement: Indirectly Parameterized CAEs (IP-CAEs). IP-CAEs learn an embedding and a mapping from it to the Gumbel-Softmax distributions’ parameters. Despite being simple to implement, IP-CAE exhibits significant and consistent improvements over CAE in both generalization and training time across several datasets for reconstruction and classification. Unlike CAE, IP-CAE effectively leverages non-linear relationships and does not require retraining the jointly optimized decoder. Furthermore, our approach is, in principle, generalizable to Gumbel-Softmax distributions beyond feature selection.
Understanding the Impact of Introducing Constraints at Inference Time on Generalization Error
Authors: Masaaki Nishino, Kengo Nakamura, Norihito Yasuda
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Since machine learning technologies are being used in various practical situations, models with merely low prediction errors might not be satisfactory; prediction errors occurring with a low probability might yield dangerous results in some applications. Therefore, there are attempts to achieve an ML model whose input-output pairs are guaranteed to satisfy given constraints. Among such attempts, many previous works chose the approach of modifying the outputs of an ML model at the inference time to satisfy the constraints. Such a strategy is handy because we can control its output without expensive training or fine-tuning. However, it is unclear whether using constraints only in the inference time degrades a model’s predictive performance. This paper analyses how the generalization error bounds change when we only put constraints in the inference time. Our main finding is that a class of loss functions preserves the relative generalization error, i.e., the difference in generalization error compared with the best model will not increase by imposing constraints at the inference time on multi-class classification. Some popular loss functions preserve the relative error, including the softmax cross-entropy loss. On the other hand, we also show that some loss functions do not preserve relative error when we use constraints. Our results suggest the importance of choosing a suitable loss function when we only use constraints in the inference time.
Risk Aware Benchmarking of Large Language Models
Authors: Apoorva Nitsure, Youssef Mroueh, Mattia Rigotti, Kristjan Greenewald, Brian Belgodere, Mikhail Yurochkin, Jiri Navratil, Igor Melnyk, Jarret Ross
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: We propose a distributional framework for benchmarking socio-technical risks of foundation models with quantified statistical significance. Our approach hinges on a new statistical relative testing based on first and second order stochastic dominance of real random variables. We show that the second order statistics in this test are linked to mean-risk models commonly used in econometrics and mathematical finance to balance risk and utility when choosing between alternatives. Using this framework, we formally develop a risk-aware approach for foundation model selection given guardrails quantified by specified metrics. Inspired by portfolio optimization and selection theory in mathematical finance, we define a metrics portfolio for each model as a means to aggregate a collection of metrics, and perform model selection based on the stochastic dominance of these portfolios. The statistical significance of our tests is backed theoretically by an asymptotic analysis via central limit theorems instantiated in practice via a bootstrap variance estimate. We use our framework to compare various large language models regarding risks related to drifting from instructions and outputting toxic content.
Test-Time Model Adaptation with Only Forward Passes
Authors: Shuaicheng Niu, Chunyan Miao, Guohao Chen, Pengcheng Wu, Peilin Zhao
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Test-time adaptation has proven effective in adapting a given trained model to unseen test samples with potential distribution shifts. However, in real-world scenarios, models are usually deployed on resource-limited devices, e.g., FPGAs, and are often quantized and hard-coded with non-modifiable parameters for acceleration. In light of this, existing methods are often infeasible since they heavily depend on computation-intensive backpropagation for model updating that may be not supported. To address this, we propose a test-time Forward-Optimization Adaptation (FOA) method. In FOA, we seek to solely learn a newly added prompt (as model’s input) via a derivative-free covariance matrix adaptation evolution strategy. To make this strategy work stably under our online unsupervised setting, we devise a novel fitness function by measuring test-training statistic discrepancy and model prediction entropy. Moreover, we design an activation shifting scheme that directly tunes the model activations for shifted test samples, making them align with the source training domain, thereby further enhancing adaptation performance. Without using any backpropagation and altering model weights, FOA runs on quantized 8-bit ViT outperforms gradient-based TENT on full-precision 32-bit ViT, while achieving an up to <em>24</em>-fold memory reduction on ImageNet-C. The source code is available at: https://github.com/mr-eggplant/FOA.
Latent Optimal Paths by Gumbel Propagation for Variational Bayesian Dynamic Programming
Authors: Xinlei Niu, Christian Walder, Jing Zhang, Charles Patrick Martin
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: We propose the stochastic optimal path which solves the classical optimal path problem by a probability-softening solution. This unified approach transforms a wide range of DP problems into directed acyclic graphs in which all paths follow a Gibbs distribution. We show the equivalence of the Gibbs distribution to a message-passing algorithm by the properties of the Gumbel distribution and give all the ingredients required for variational Bayesian inference of a latent path, namely Bayesian dynamic programming (BDP). We demonstrate the usage of BDP in the latent space of variational autoencoders (VAEs) and propose the BDP-VAE which captures structured sparse optimal paths as latent variables. This enables end-to-end training for generative tasks in which models rely on unobserved structural information. At last, we validate the behavior of our approach and showcase its applicability in two real-world applications: text-to-speech and singing voice synthesis. Our implementation code is available at https://github.com/XinleiNIU/LatentOptimalPathsBayesianDP.
GFlowNet Training by Policy Gradients
Authors: Puhua Niu, Shili Wu, Mingzhou Fan, Xiaoning Qian
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Generative Flow Networks (GFlowNets) have been shown effective to generate combinatorial objects with desired properties. We here propose a new GFlowNet training framework, with policy-dependent rewards, that bridges keeping flow balance of GFlowNets to optimizing the expected accumulated reward in traditional Reinforcement-Learning (RL). This enables the derivation of new policy-based GFlowNet training methods, in contrast to existing ones resembling value-based RL. It is known that the design of backward policies in GFlowNet training affects efficiency. We further develop a coupled training strategy that jointly solves GFlowNet forward policy training and backward policy design. Performance analysis is provided with a theoretical guarantee of our policy-based GFlowNet training. Experiments on both simulated and real-world datasets verify that our policy-based strategies provide advanced RL perspectives for robust gradient estimation to improve GFlowNet performance. Our code is available at: github.com/niupuhua1234/GFN-PG.
Multi-Fidelity Residual Neural Processes for Scalable Surrogate Modeling
Authors: Ruijia Niu, Dongxia Wu, Kai Kim, Yian Ma, Duncan Watson-Parris, Rose Yu
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Multi-fidelity surrogate modeling aims to learn an accurate surrogate at the highest fidelity level by combining data from multiple sources. Traditional methods relying on Gaussian processes can hardly scale to high-dimensional data. Deep learning approaches utilize neural network based encoders and decoders to improve scalability. These approaches share encoded representations across fidelities without including corresponding decoder parameters. This hinders inference performance, especially in out-of-distribution scenarios when the highest fidelity data has limited domain coverage. To address these limitations, we propose Multi-fidelity Residual Neural Processes (MFRNP), a novel multi-fidelity surrogate modeling framework. MFRNP explicitly models the residual between the aggregated output from lower fidelities and ground truth at the highest fidelity. The aggregation introduces decoders into the information sharing step and optimizes lower fidelity decoders to accurately capture both in-fidelity and cross-fidelity information. We show that MFRNP significantly outperforms state-of-the-art in learning partial differential equations and a real-world climate modeling task. Our code is published at: https://github.com/Rose-STL-Lab/MFRNP
RNAFlow: RNA Structure & Sequence Design via Inverse Folding-Based Flow Matching
Authors: Divya Nori, Wengong Jin
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: The growing significance of RNA engineering in diverse biological applications has spurred interest in developing AI methods for structure-based RNA design. While diffusion models have excelled in protein design, adapting them for RNA presents new challenges due to RNA’s conformational flexibility and the computational cost of fine-tuning large structure prediction models. To this end, we propose RNAFlow, a flow matching model for protein-conditioned RNA sequence-structure design. Its denoising network integrates an RNA inverse folding model and a pre-trained RosettaFold2NA network for generation of RNA sequences and structures. The integration of inverse folding in the structure denoising process allows us to simplify training by fixing the structure prediction network. We further enhance the inverse folding model by conditioning it on inferred conformational ensembles to model dynamic RNA conformations. Evaluation on protein-conditioned RNA structure and sequence generation tasks demonstrates RNAFlow’s advantage over existing RNA design methods.
Skill Set Optimization: Reinforcing Language Model Behavior via Transferable Skills
Authors: Kolby Nottingham, Bodhisattwa Prasad Majumder, Bhavana Dalvi Mishra, Sameer Singh, Peter Clark, Roy Fox
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: 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%.
DITTO: Diffusion Inference-Time T-Optimization for Music Generation
Authors: Zachary Novack, Julian Mcauley, Taylor Berg-Kirkpatrick, Nicholas J. Bryan
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: We propose Diffusion Inference-Time T-Optimization (DITTO), a general-purpose framework for controlling pre-trained text-to-music diffusion models at inference-time via optimizing initial noise latents. Our method can be used to optimize through any differentiable feature matching loss to achieve a target (stylized) output and leverages gradient checkpointing for memory efficiency. We demonstrate a surprisingly wide-range of applications for music generation including inpainting, outpainting, and looping as well as intensity, melody, and musical structure control – all without ever fine-tuning the underlying model. When we compare our approach against related training, guidance, and optimization-based methods, we find DITTO achieves state-of-the-art performance on nearly all tasks, including outperforming comparable approaches on controllability, audio quality, and computational efficiency, thus opening the door for high-quality, flexible, training-free control of diffusion models. Sound examples can be found at https://ditto-music.github.io/web/.
$f$-Divergence Based Classification: Beyond the Use of Cross-Entropy
Authors: Nicola Novello, Andrea M Tonello
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: In deep learning, classification tasks are formalized as optimization problems often solved via the minimization of the cross-entropy. However, recent advancements in the design of objective functions allow the usage of the $f$-divergence to generalize the formulation of the optimization problem for classification. We adopt a Bayesian perspective and formulate the classification task as a maximum a posteriori probability problem. We propose a class of objective functions based on the variational representation of the $f$-divergence. Furthermore, driven by the challenge of improving the state-of-the-art approach, we propose a bottom-up method that leads us to the formulation of an objective function corresponding to a novel $f$-divergence referred to as shifted log (SL). We theoretically analyze the objective functions proposed and numerically test them in three application scenarios: toy examples, image datasets, and signal detection/decoding problems. The analyzed scenarios demonstrate the effectiveness of the proposed approach and that the SL divergence achieves the highest classification accuracy in almost all the considered cases.
Sparser, Better, Deeper, Stronger: Improving Static Sparse Training with Exact Orthogonal Initialization
Authors: Aleksandra Nowak, Łukasz Gniecki, Filip Szatkowski, Jacek Tabor
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Static sparse training aims to train sparse models from scratch, achieving remarkable results in recent years. A key design choice is given by the sparse initialization, which determines the trainable sub-network through a binary mask. Existing methods mainly select such mask based on a predefined dense initialization. Such an approach may not efficiently leverage the mask’s potential impact on the optimization. An alternative direction, inspired by research into dynamical isometry, is to introduce orthogonality in the sparse subnetwork, which helps in stabilizing the gradient signal. In this work, we propose Exact Orthogonal Initialization (EOI), a novel sparse orthogonal initialization scheme based on composing random Givens rotations. Contrary to other existing approaches, our method provides exact (not approximated) orthogonality and enables the creation of layers with arbitrary densities. We demonstrate the superior effectiveness and efficiency of EOI through experiments, consistently outperforming common sparse initialization techniques. Our method enables training highly sparse 1000-layer MLP and CNN networks without residual connections or normalization techniques, emphasizing the crucial role of weight initialization in static sparse training alongside sparse mask selection.
In value-based deep reinforcement learning, a pruned network is a good network
Authors: Johan Samir Obando Ceron, Aaron Courville, Pablo Samuel Castro
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Recent work has shown that deep reinforcement learning agents have difficulty in effectively using their network parameters. We leverage prior insights into the advantages of sparse training techniques and demonstrate that gradual magnitude pruning enables value-based agents to maximize parameter effectiveness. This results in networks that yield dramatic performance improvements over traditional networks, using only a small fraction of the full network parameters. Our code is publicly available, see Appendix A for details.
Mixtures of Experts Unlock Parameter Scaling for Deep RL
Authors: Johan Samir Obando Ceron, Ghada Sokar, Timon Willi, Clare Lyle, Jesse Farebrother, Jakob Nicolaus Foerster, Gintare Karolina Dziugaite, Doina Precup, Pablo Samuel Castro
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: The recent rapid progress in (self) supervised learning models is in large part predicted by empirical scaling laws: a model’s performance scales proportionally to its size. Analogous scaling laws remain elusive for reinforcement learning domains, however, where increasing the parameter count of a model often hurts its final performance. In this paper, we demonstrate that incorporating Mixture-of-Expert (MoE) modules, and in particular Soft MoEs (Puigcerver et al., 2023), into value-based networks results in more parameter-scalable models, evidenced by substantial performance increases across a variety of training regimes and model sizes. This work thus provides strong empirical evidence towards developing scaling laws for reinforcement learning.
On the Effectiveness of Supervision in Asymmetric Non-Contrastive Learning
Authors: Jeongheon Oh, Kibok Lee
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: 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.
Sign Gradient Descent-based Neuronal Dynamics: ANN-to-SNN Conversion Beyond ReLU Network
Authors: Hyunseok Oh, Youngki Lee
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Spiking neural network (SNN) is studied in multidisciplinary domains to (i) enable order-of-magnitudes energy-efficient AI inference, and (ii) computationally simulate neuroscientific mechanisms. The lack of discrete theory obstructs the practical application of SNN by limiting its performance and nonlinearity support. We present a new optimization-theoretic perspective of the discrete dynamics of spiking neuron. We prove that a discrete dynamical system of simple integrate-and-fire models approximates the subgradient method over unconstrained optimization problems. We practically extend our theory to introduce a novel sign gradient descent (signGD)-based neuronal dynamics that can (i) approximate diverse nonlinearities beyond ReLU, and (ii) advance ANN-to-SNN conversion performance in low time-steps. Experiments on large-scale datasets show that our technique achieve (i) state-of-the-art performance in ANN-to-SNN conversion, and (ii) is first to convert new DNN architectures, e.g., ConvNext, MLP-Mixer, and ResMLP. We publicly share our source code at www.github.com/snuhcs/snn_signgd .
The Perception-Robustness Tradeoff in Deterministic Image Restoration
Authors: Guy Ohayon, Tomer Michaeli, Michael Elad
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: We study the behavior of deterministic methods for solving inverse problems in imaging. These methods are commonly designed to achieve two goals: (1) attaining high perceptual quality, and (2) generating reconstructions that are consistent with the measurements. We provide a rigorous proof that the better a predictor satisfies these two requirements, the larger its Lipschitz constant must be, regardless of the nature of the degradation involved. In particular, to approach perfect perceptual quality and perfect consistency, the Lipschitz constant of the model must grow to infinity. This implies that such methods are necessarily more susceptible to adversarial attacks. We demonstrate our theory on single image super-resolution algorithms, addressing both noisy and noiseless settings. We also show how this undesired behavior can be leveraged to explore the posterior distribution, thereby allowing the deterministic model to imitate stochastic methods.
Linear Explanations for Individual Neurons
Authors: Tuomas Oikarinen, Tsui-Wei Weng
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: In recent years many methods have been developed to understand the internal workings of neural networks, often by describing the function of individual neurons in the model. However, these methods typically only focus on explaining the very highest activations of a neuron. In this paper we show this is not sufficient, and that the highest activation range is only responsible for a very small percentage of the neuron’s causal effect. In addition, inputs causing lower activations are often very different and can’t be reliably predicted by only looking at high activations. We propose that neurons should instead be understood as a linear combination of concepts, and develop an efficient method for producing these linear explanations. In addition, we show how to automatically evaluate description quality using simulation, i.e. predicting neuron activations on unseen inputs in vision setting.