NEURIPS 2023

This work explores the challenging problem of molecule design by framing it as a conditional generative modeling task, where target biological properties or desired chemical constraints serve as conditioning variables. We propose the Latent Prompt Transformer (LPT), a novel generative model comprising three components: (1) a latent vector with a learnable prior distribution modeled by a neural transformation of Gaussian white noise; (2) a molecule generation model based on a causal Transformer, which uses the latent vector as a prompt; and (3) a property prediction model that predicts a molecule's target properties and/or constraint values using the latent prompt. LPT can be learned by maximum likelihood estimation on molecule-property pairs. During property optimization, the latent prompt is inferred from target properties and constraints through posterior sampling and then used to guide the autoregressive molecule generation. After initial training on existing molecules and their properties, we adopt an online learning algorithm to progressively shift the model distribution towards regions that support desired target properties. Experiments demonstrate that LPT not only effectively discovers useful molecules across single-objective, multi-objective, and structure-constrained optimization tasks, but also exhibits strong sample efficiency.

The classical Canonical Correlation Analysis (CCA) identifies the correlations between two sets of multivariate variables based on their covariance, which has been widely applied in diverse fields such as computer vision, natural language processing, and speech analysis. Despite its popularity, CCA can encounter challenges in explaining correlations between two variable sets within high-dimensional data contexts. Thus, this paper studies Sparse Canonical Correlation Analysis (SCCA) that enhances the interpretability of CCA. We first show that SCCA generalizes three well-known sparse optimization problems, sparse PCA, sparse SVD, and sparse regression, which are all classified as NP-hard problems. This result motivates us to develop strong formulations and efficient algorithms. Our main contributions include (i) the introduction of a combinatorial formulation that captures the essence of SCCA and allows the development of approximation algorithms; (ii) the derivation of an equivalent mixed-integer semidefinite programming model that facilitates a specialized branch-and-cut algorithm with analytical cuts; and (iii) the establishment of the complexity results for two low-rank special cases of SCCA. The effectiveness of our proposed formulations and algorithms is validated through numerical experiments.

In the arena of privacy-preserving machine learning, differentially private stochastic gradient descent (DP-SGD) has outstripped the objective perturbation mechanism in popularity and interest. Though unrivaled in versatility, DP-SGD requires a non-trivial privacy overhead (for privately tuning the model's hyperparameters) and a computational complexity which might be extravagant for simple models such as linear and logistic regression. This paper revamps the objective perturbation mechanism with tighter privacy analyses and new computational tools that boost it to perform competitively with DP-SGD on unconstrained convex generalized linear problems.

Data augmentation (DA) encodes invariance and provides implicit regularization critical to a model's performance in image classification tasks. However, while DA improves average accuracy, recent studies have shown that its impact can be highly class dependent: achieving optimal average accuracy comes at the cost of significantly hurting individual class accuracy by as much as 20% on ImageNet. There has been little progress in resolving class-level accuracy drops due to a limited understanding of these effects. In this work, we present a framework for understanding how DA interacts with class-level learning dynamics. Using higher-quality multi-label annotations on ImageNet, we systematically categorize the affected classes and find that the majority are inherently ambiguous, co-occur, or involve fine-grained distinctions, while DA controls the model's bias towards one of the closely related classes. While many of the previously reported performance drops are explained by multi-label annotations, our analysis of class confusions reveals other sources of accuracy degradation. We show that simple class-conditional augmentation strategies informed by our framework improve performance on the negatively affected classes.

While the ImageNet dataset has been driving computer vision research over the past decade, significant label noise and ambiguity have made top-1 accuracy an insufficient measure of further progress. To address this, new label-sets and evaluation protocols have been proposed for ImageNet showing that state-of-the-art models already achieve over 95% accuracy and shifting the focus on investigating why the remaining errors persist. Recent work in this direction employed a panel of experts to manually categorize all remaining classification errors for two selected models. However, this process is time-consuming, prone to inconsistencies, and requires trained experts, making it unsuitable for regular model evaluation thus limiting its utility. To overcome these limitations, we propose the first automated error classification framework, a valuable tool to study how modeling choices affect error distributions. We use our framework to comprehensively evaluate the error distribution of over 900 models. Perhaps surprisingly, we find that across model architectures, scales, and pre-training corpora, top-1 accuracy is a strong predictor for the portion of all error types. In particular, we observe that the portion of severe errors drops significantly with top-1 accuracy indicating that, while it underreports a model's true performance, it remains a valuable performance metric. We release all our code at https://github.com/eth-sri/automated-error-analysis .

De novo drug design is a pivotal issue in pharmacology and a new area of focus in AI for science research. A central challenge in this field is to generate molecules with specific properties while also producing a wide range of diverse candidates. Although advanced technologies such as transformer models and reinforcement learning have been applied in drug design, their potential has not been fully realized. Therefore, we propose MolRL-MGPT, a reinforcement learning algorithm with multiple GPT agents for drug molecular generation. To promote molecular diversity, we encourage the agents to collaborate in searching for desirable molecules in diverse directions. Our algorithm has shown promising results on the GuacaMol benchmark and exhibits efficacy in designing inhibitors against SARS-CoV-2 protein targets. The codes are available at: https://github.com/HXYfighter/MolRL-MGPT.

Diffusion models excel at producing high-quality samples but naively require hundreds of iterations, prompting multiple attempts to distill the generation process into a faster network. However, many existing approaches suffer from a variety of challenges: the process for distillation training can be complex, often requiring multiple training stages, and the resulting models perform poorly when utilized in single-step generative applications. In this paper, we introduce a simple yet effective means of distilling diffusion models directly from initial noise to the resulting image. Of particular importance to our approach is to leverage a new Deep Equilibrium (DEQ) model as the distilled architecture: the Generative Equilibrium Transformer (GET). Our method enables fully offline training with just noise/image pairs from the diffusion model while achieving superior performance compared to existing one-step methods on comparable training budgets. We demonstrate that the DEQ architecture is crucial to this capability, as GET matches a $5\times$ larger ViT in terms of FID scores while striking a critical balance of computational cost and image quality. Code, checkpoints, and datasets are available.

In recent years, the integration of vision and language understanding has led to significant advancements in artificial intelligence, particularly through Vision-Language Models (VLMs). However, existing VLMs face challenges in handling real-world applications with complex scenes and multiple objects, as well as aligning their focus with the diverse attention patterns of human users. In this paper, we introduce gaze information, feasibly collected by AR or VR devices, as a proxy for human attention to guide VLMs and propose a novel approach, Voila-A, for gaze alignment to enhance the interpretability and effectiveness of these models in real-world applications. First, we collect hundreds of minutes of gaze data to demonstrate that we can mimic human gaze modalities using localized narratives. We then design an automatic data annotation pipeline utilizing GPT-4 to generate the VOILA-COCO dataset. Additionally, we innovate the Voila Perceiver modules to integrate gaze information into VLMs while preserving their pretrained knowledge. We evaluate Voila-A using a hold-out validation set and a newly collected VOILA-GAZE Testset, which features real-life scenarios captured with a gaze-tracking device. Our experimental results demonstrate that Voila-A significantly outperforms several baseline models. By aligning model attention with human gaze patterns, Voila-A paves the way for more intuitive, user-centric VLMs and fosters engaging human-AI interaction across a wide range of applications.

Can a physicist make only a finite number of errors in the eternal quest to uncover the law of nature? This millennium-old philosophical problem, known as inductive inference, lies at the heart of epistemology. Despite its significance to understanding human reasoning, a rigorous justification of inductive inference has remained elusive. At a high level, inductive inference asks whether one can make at most finite errors amidst an infinite sequence of observations, when deducing the correct hypothesis from a given hypothesis class. Historically, the only theoretical guarantee has been that if the hypothesis class is countable, inductive inference is possible, as exemplified by Solomonoff induction for learning Turing machines. In this paper, we provide a tight characterization of inductive inference by establishing a novel link to online learning theory. As our main result, we prove that inductive inference is possible if and only if the hypothesis class is a countable union of online learnable classes, potentially with an uncountable size, no matter the observations are adaptively chosen or iid sampled. Moreover, the same condition is also sufficient and necessary in the agnostic setting, where any hypothesis class meeting this criterion enjoys an $\tilde{O}(\sqrt{T})$ regret bound for any time step $T$, while others require an arbitrarily slow rate of regret. Our main technical tool is a novel non-uniform online learning framework, which may be of independent interest.

Distributed representations provide a vector space that captures meaningful relationships between data instances. The distributed nature of these representations, however, entangles together multiple attributes or concepts of data instances (e.g., the topic or sentiment of a text, characteristics of the author (age, gender, etc), etc). Recent work has proposed the task of concept erasure, in which rather than making a concept predictable, the goal is to remove an attribute from distributed representations while retaining other information from the original representation space as much as possible. In this paper, we propose a new distance metric learning-based objective, the Kernelized Rate-Distortion Maximizer (KRaM), for performing concept erasure. KRaM fits a transformation of representations to match a specified distance measure (defined by a labeled concept to erase) using a modified rate-distortion function. Specifically, KRaM's objective function aims to make instances with similar concept labels dissimilar in the learned representation space while retaining other information. We find that optimizing KRaM effectively erases various types of concepts: categorical, continuous, and vector-valued variables from data representations across diverse domains. We also provide a theoretical analysis of several properties of KRaM's objective. To assess the quality of the learned representations, we propose an alignment score to evaluate their similarity with the original representation space. Additionally, we conduct experiments to showcase KRaM's efficacy in various settings, from erasing binary gender variables in word embeddings to vector-valued variables in GPT-3 representations.

Data-driven machine learning approaches are being increasingly used to solve partial differential equations (PDEs). They have shown particularly striking successes when training an operator, which takes as input a PDE in some family, and outputs its solution. However, the architectural design space, especially given structural knowledge of the PDE family of interest, is still poorly understood. We seek to remedy this gap by studying the benefits of weight-tied neural network architectures for steady-state PDEs. To achieve this, we first demonstrate that the solution of most steady-state PDEs can be expressed as a fixed point of a non-linear operator. Motivated by this observation, we propose FNO-DEQ, a deep equilibrium variant of the FNO architecture that directly solves for the solution of a steady-state PDE as the infinite-depth fixed point of an implicit operator layer using a black-box root solver and differentiates analytically through this fixed point resulting in $\mathcal{O}(1)$ training memory. Our experiments indicate that FNO-DEQ-based architectures outperform FNO-based baselines with $4\times$ the number of parameters in predicting the solution to steady-state PDEs such as Darcy Flow and steady-state incompressible Navier-Stokes. Finally, we show FNO-DEQ is more robust when trained with datasets with more noisy observations than the FNO-based baselines, demonstrating the benefits of using appropriate inductive biases in architectural design for different neural network based PDE solvers. Further, we show a universal approximation result that demonstrates that FNO-DEQ can approximate the solution to any steady-state PDE that can be written as a fixed point equation.

Neural Radiance Fields (NeRFs) can be dramatically accelerated by spatial grid representations. However, they do not explicitly reason about scale and so introduce aliasing artifacts when reconstructing scenes captured at different camera distances. Mip-NeRF and its extensions propose scale-aware renderers that project volumetric frustums rather than point samples but such approaches rely on positional encodings that are not readily compatible with grid methods. We propose a simple modification to grid-based models by training model heads at different spatial grid resolutions. At render time, we simply use coarser grids to render samples that cover larger volumes. Our method can be easily applied to existing accelerated NeRF methods and significantly improves rendering quality (reducing error rates by 20-90% across synthetic and unbounded real-world scenes) while incurring minimal performance overhead (as each model head is quick to evaluate). Compared to Mip-NeRF, we reduce error rates by 20% while training over 60x faster.

Regularization in modern machine learning is crucial, and it can take various forms in algorithmic design: training set, model family, error function, regularization terms, and optimizations. In particular, the learning rate, which can be interpreted as a temperature-like parameter within the statistical mechanics of learning, plays a crucial role in neural network training. Indeed, many widely adopted training strategies basically just define the decay of the learning rate over time. This process can be interpreted as decreasing a temperature, using either a global learning rate (for the entire model) or a learning rate that varies for each parameter. This paper proposes TempBalance, a straightforward yet effective layer-wise learning rate method. TempBalance is based on Heavy-Tailed Self-Regularization (HT-SR) Theory, an approach which characterizes the implicit self-regularization of different layers in trained models. We demonstrate the efficacy of using HT-SR-motivated metrics to guide the scheduling and balancing of temperature across all network layers during model training, resulting in improved performance during testing. We implement TempBalance on CIFAR10, CIFAR100, SVHN, and TinyImageNet datasets using ResNets, VGGs, and WideResNets with various depths and widths. Our results show that TempBalance significantly outperforms ordinary SGD and carefully-tuned spectral norm regularization. We also show that TempBalance outperforms a number of state-of-the-art optimizers and learning rate schedulers.

Modern machine learning models are becoming increasingly expensive to train for real-world image and text classification tasks, where massive web-scale data is collected in a streaming fashion. To reduce the training cost, online batch selection techniques have been developed to choose the most informative datapoints. However, these techniques can suffer from poor worst-class generalization performance due to class imbalance and distributional shifts. This work introduces REDUCR, a robust and efficient data downsampling method that uses class priority reweighting. REDUCR reduces the training data while preserving worst-class generalization performance. REDUCR assigns priority weights to datapoints in a class-aware manner using an online learning algorithm. We demonstrate the data efficiency and robust performance of REDUCR on vision and text classification tasks. On web-scraped datasets with imbalanced class distributions, REDUCR significantly improves worst-class test accuracy (and average accuracy), surpassing state-of-the-art methods by around 15%.

In this paper, we consider domain-adaptive imitation learning with visual observation, where an agent in a target domain learns to perform a task by observing expert demonstrations in a source domain. Domain adaptive imitation learning arises in practical scenarios where a robot, receiving visual sensory data, needs to mimic movements by visually observing other robots from different angles or observing robots of different shapes. To overcome the domain shift in cross-domain imitation learning with visual observation, we propose a novel framework for extracting domain-independent behavioral features from input observations that can be used to train the learner, based on dual feature extraction and image reconstruction. Empirical results demonstrate that our approach outperforms previous algorithms for imitation learning from visual observation with domain shift.

Transformers have achieved remarkable success in a wide range of natural language processing and computer vision applications. However, the representation capacity of a deep transformer model is degraded due to the over-smoothing issue in which the token representations become identical when the model's depth grows. In this work, we show that self-attention layers in transformers minimize a functional which promotes smoothness, thereby causing token uniformity. We then propose a novel regularizer that penalizes the norm of the difference between the smooth output tokens from self-attention and the input tokens to preserve the fidelity of the tokens. Minimizing the resulting regularized energy functional, we derive the Neural Transformer with a Regularized Nonlocal Functional (NeuTRENO), a novel class of transformer models that can mitigate the over-smoothing issue. We empirically demonstrate the advantages of NeuTRENO over the baseline transformers and state-of-the-art methods in reducing the over-smoothing of token representations on various practical tasks, including object classification, image segmentation, and language modeling.

Deceptive agents are a challenge for the safety, trustworthiness, and cooperation of AI systems. We focus on the problem that agents might deceive in order to achieve their goals (for instance, in our experiments with language models, the goal of being evaluated as truthful). There are a number of existing definitions of deception in the literature on game theory and symbolic AI, but there is no overarching theory of deception for learning agents in games. We introduce a formal definition of deception in structural causal games, grounded in the philosophy literature, and applicable to real-world machine learning systems. Several examples and results illustrate that our formal definition aligns with the philosophical and commonsense meaning of deception. Our main technical result is to provide graphical criteria for deception. We show, experimentally, that these results can be used to mitigate deception in reinforcement learning agents and language models.

Interpretability methods aim to understand the algorithm implemented by a trained model (e.g., a Transofmer) by examining various aspects of the model, such as the weight matrices or the attention patterns. In this work, through a combination of theoretical results and carefully controlled experiments on synthetic data, we take a critical view of methods that exclusively focus on individual parts of the model, rather than consider the network as a whole. We consider a simple synthetic setup of learning a (bounded) Dyck language. Theoretically, we show that the set of models that (exactly or approximately) solve this task satisfy a structural characterization derived from ideas in formal languages (the pumping lemma). We use this characterization to show that the set of optima is qualitatively rich; in particular, the attention pattern of a single layer can be ``nearly randomized'', while preserving the functionality of the network. We also show via extensive experiments that these constructions are not merely a theoretical artifact: even after severely constraining the architecture of the model, vastly different solutions can be reached via standard training. Thus, interpretability claims based on inspecting individual heads or weight matrices in the Transformer can be misleading.

Reinforcement learning has shown promising results in learning neural network policies for complicated control tasks. However, the lack of formal guarantees about the behavior of such policies remains an impediment to their deployment. We propose a novel method for learning a composition of neural network policies in stochastic environments, along with a formal certificate which guarantees that a specification over the policy's behavior is satisfied with the desired probability. Unlike prior work on verifiable RL, our approach leverages the compositional nature of logical specifications provided in SpectRL, to learn over graphs of probabilistic reach-avoid specifications. The formal guarantees are provided by learning neural network policies together with reach-avoid supermartingales (RASM) for the graph's sub-tasks and then composing them into a global policy. We also derive a tighter lower bound compared to previous work on the probability of reach-avoidance implied by a RASM, which is required to find a compositional policy with an acceptable probabilistic threshold for complex tasks with multiple edge policies. We implement a prototype of our approach and evaluate it on a Stochastic Nine Rooms environment.

Off-Policy Evaluation (OPE) in contextual bandits is crucial for assessing new policies using existing data without costly experimentation. However, current OPE methods, such as Inverse Probability Weighting (IPW) and Doubly Robust (DR) estimators, suffer from high variance, particularly in cases of low overlap between target and behavior policies or large action and context spaces. In this paper, we introduce a new OPE estimator for contextual bandits, the Marginal Ratio (MR) estimator, which focuses on the shift in the marginal distribution of outcomes $Y$ instead of the policies themselves. Through rigorous theoretical analysis, we demonstrate the benefits of the MR estimator compared to conventional methods like IPW and DR in terms of variance reduction. Additionally, we establish a connection between the MR estimator and the state-of-the-art Marginalized Inverse Propensity Score (MIPS) estimator, proving that MR achieves lower variance among a generalized family of MIPS estimators. We further illustrate the utility of the MR estimator in causal inference settings, where it exhibits enhanced performance in estimating Average Treatment Effects (ATE). Our experiments on synthetic and real-world datasets corroborate our theoretical findings and highlight the practical advantages of the MR estimator in OPE for contextual bandits.