NeurIPS 2023 Papers

Langevin Monte Carlo (LMC) and its stochastic gradient versions are powerful algorithms for sampling from complex high-dimensional distributions. To sample from a distribution with density $\pi(\theta)\propto \exp(-U(\theta)) $, LMC iteratively generates the next sample by taking a step in the gradient direction $\nabla U$ with added Gaussian perturbations. Expectations w.r.t. the target distribution $\pi$ are estimated by averaging over LMC samples. In ordinary Monte Carlo, it is well known that the estimation error can be substantially reduced by replacing independent random samples by quasi-random samples like low-discrepancy sequences. In this work, we show that the estimation error of LMC can also be reduced by using quasi-random samples. Specifically, we propose to use completely uniformly distributed (CUD) sequences with certain low-discrepancy property to generate the Gaussian perturbations. Under smoothness and convexity conditions, we prove that LMC with a low-discrepancy CUD sequence achieves smaller error than standard LMC. The theoretical analysis is supported by compelling numerical experiments, which demonstrate the effectiveness of our approach.

Batch Normalization is commonly located in front of activation functions, as proposed by the original paper. Swapping the order, i.e., using Batch Normalization after activation functions, has also been attempted, but its performance is generally not much different from the conventional order when ReLU or a similar activation function is used. However, in the case of bounded activation functions like Tanh, we discovered that the swapped order achieves considerably better performance than the conventional order on various benchmarks and architectures. This paper reports this remarkable phenomenon and closely examines what contributes to this performance improvement. By looking at the output distributions of individual activation functions, not the whole layers, we found that many of them are asymmetrically saturated. The experiments designed to induce a different degree of asymmetric saturation support the hypothesis that asymmetric saturation helps improve performance. In addition, Batch Normalization after bounded activation functions relocates the asymmetrically saturated output of activation functions near zero, enabling the swapped model to have high sparsity, further improving performance. Extensive experiments with Tanh, LeCun Tanh, and Softsign show that the swapped models achieve improved performance with a high degree of asymmetric saturation. Finally, based on this investigation, we test a Tanh function shifted to be asymmetric. This shifted Tanh function that is manipulated to have consistent asymmetry shows even higher accuracy than the original Tanh used in the swapped order, confirming the asymmetry's importance. The code is available at https://github.com/hipros/tanh_works_better_with_asymmetry.

In this paper, we study the Tiered Reinforcement Learning setting, a parallel transfer learning framework, where the goal is to transfer knowledge from the low-tier (source) task to the high-tier (target) task to reduce the exploration risk of the latter while solving the two tasks in parallel. Unlike previous work, we do not assume the low-tier and high-tier tasks share the same dynamics or reward functions, and focus on robust knowledge transfer without prior knowledge on the task similarity. We identify a natural and necessary condition called the ``Optimal Value Dominance'' for our objective. Under this condition, we propose novel online learning algorithms such that, for the high-tier task, it can achieve constant regret on partial states depending on the task similarity and retain near-optimal regret when the two tasks are dissimilar, while for the low-tier task, it can keep near-optimal without making sacrifice. Moreover, we further study the setting with multiple low-tier tasks, and propose a novel transfer source selection mechanism, which can ensemble the information from all low-tier tasks and allow provable benefits on a much larger state-action space.

Machine learning for point clouds has been attracting much attention, with many applications in various fields, such as shape recognition and material science. For enhancing the accuracy of such machine learning methods, it is often effective to incorporate global topological features, which are typically extracted by persistent homology. In the calculation of persistent homology for a point cloud, we choose a filtration for the point cloud, an increasing sequence of spaces. Since the performance of machine learning methods combined with persistent homology is highly affected by the choice of a filtration, we need to tune it depending on data and tasks. In this paper, we propose a framework that learns a filtration adaptively with the use of neural networks. In order to make the resulting persistent homology isometry-invariant, we develop a neural network architecture with such invariance. Additionally, we show a theoretical result on a finite-dimensional approximation of filtration functions, which justifies the proposed network architecture. Experimental results demonstrated the efficacy of our framework in several classification tasks.

Controllable scene synthesis aims to create interactive environments for numerous industrial use cases. Scene graphs provide a highly suitable interface to facilitate these applications by abstracting the scene context in a compact manner. Existing methods, reliant on retrieval from extensive databases or pre-trained shape embeddings, often overlook scene-object and object-object relationships, leading to inconsistent results due to their limited generation capacity. To address this issue, we present CommonScenes, a fully generative model that converts scene graphs into corresponding controllable 3D scenes, which are semantically realistic and conform to commonsense. Our pipeline consists of two branches, one predicting the overall scene layout via a variational auto-encoder and the other generating compatible shapes via latent diffusion, capturing global scene-object and local inter-object relationships in the scene graph while preserving shape diversity. The generated scenes can be manipulated by editing the input scene graph and sampling the noise in the diffusion model. Due to the lack of a scene graph dataset offering high-quality object-level meshes with relations, we also construct SG-FRONT, enriching the off-the-shelf indoor dataset 3D-FRONT with additional scene graph labels. Extensive experiments are conducted on SG-FRONT, where CommonScenes shows clear advantages over other methods regarding generation consistency, quality, and diversity. Codes and the dataset are available on the website.

Visual Query Localization on long-form egocentric videos requires spatio-temporal search and localization of visually specified objects and is vital to build episodic memory systems. Prior work develops complex multi-stage pipelines that leverage well-established object detection and tracking methods to perform VQL. However, each stage is independently trained and the complexity of the pipeline results in slow inference speeds. We propose VQLoC, a novel single-stage VQL framework that is end-to-end trainable. Our key idea is to first build a holistic understanding of the query-video relationship and then perform spatio-temporal localization in a single shot manner. Specifically, we establish the query-video relationship by jointly considering query-to-frame correspondences between the query and each video frame and frame-to-frame correspondences between nearby video frames. Our experiments demonstrate that our approach outperforms prior VQL methods by $20$% accuracy while obtaining a $10\times$ improvement in inference speed. VQLoC is also the top entry on the Ego4D VQ2D challenge leaderboard.

The Collaborative Research Cycle (CRC) is a National Institute of Standards and Technology (NIST) benchmarking program intended to strengthen understanding of tabular data deidentification technologies. Deidentification algorithms are vulnerable to the same bias and privacy issues that impact other data analytics and machine learning applications, and it can even amplify those issues by contaminating downstream applications. This paper summarizes four CRC contributions: theoretical work on the relationship between diverse populations and challenges for equitable deidentification; public benchmark data focused on diverse populations and challenging features; a comprehensive open source suite of evaluation metrology for deidentified datasets; and an archive of more than 450 deidentified data samples from a broad range of techniques. The initial set of evaluation results demonstrate the value of the CRC tools for investigations in this field.

The main challenge of offline reinforcement learning, where data is limited, arises from a sequence of counterfactual reasoning dilemmas within the realm of potential actions: What if we were to choose a different course of action? These circumstances frequently give rise to extrapolation errors, which tend to accumulate exponentially with the problem horizon. Hence, it becomes crucial to acknowledge that not all decision steps are equally important to the final outcome, and to budget the number of counterfactual decisions a policy make in order to control the extrapolation. Contrary to existing approaches that use regularization on either the policy or value function, we propose an approach to explicitly bound the amount of out-of-distribution actions during training. Specifically, our method utilizes dynamic programming to decide where to extrapolate and where not to, with an upper bound on the decisions different from behavior policy. It balances between the potential for improvement from taking out-of-distribution actions and the risk of making errors due to extrapolation. Theoretically, we justify our method by the constrained optimality of the fixed point solution to our $Q$ updating rules. Empirically, we show that the overall performance of our method is better than the state-of-the-art offline RL methods on tasks in the widely-used D4RL benchmarks.

Graphs are ubiquitous in various domains, such as social networks and biological systems. Despite the great successes of graph neural networks (GNNs) in modeling and analyzing complex graph data, the inductive bias of locality assumption, which involves exchanging information only within neighboring connected nodes, restricts GNNs in capturing long-range dependencies and global patterns in graphs. Inspired by the classic Brachistochrone problem, we seek how to devise a new inductive bias for cutting-edge graph application and present a general framework through the lens of variational analysis. The backbone of our framework is a two-way mapping between the discrete GNN model and continuous diffusion functional, which allows us to design application-specific objective function in the continuous domain and engineer discrete deep model with mathematical guarantees. First, we address over-smoothing in current GNNs. Specifically, our inference reveals that the existing layer-by-layer models of graph embedding learning are equivalent to a ${\ell _2}$-norm integral functional of graph gradients, which is the underlying cause of the over-smoothing problem. Similar to edge-preserving filters in image denoising, we introduce the total variation (TV) to promote alignment of the graph diffusion pattern with the global information present in community topologies. On top of this, we devise a new selective mechanism for inductive bias that can be easily integrated into existing GNNs and effectively address the trade-off between model depth and over-smoothing. Second, we devise a novel generative adversarial network (GAN) to predict the spreading flows in the graph through a neural transport equation. To avoid the potential issue of vanishing flows, we tailor the objective function to minimize the transportation within each community while maximizing the inter-community flows. Our new GNN models achieve state-of-the-art (SOTA) performance on graph learning benchmarks such as Cora, Citeseer, and Pubmed.

Deep neural networks (DNNs) are vulnerable to adversarial attacks, which lead to incorrect predictions. In black-box settings, transfer attacks can be conveniently used to generate adversarial examples. However, such examples tend to overfit the specific architecture and feature representations of the source model, resulting in poor attack performance against other target models. To overcome this drawback, we propose a novel model modification-based transfer attack: Blurred-Dilated method (BD) in this paper. In summary, BD works by reducing downsampling while introducing BlurPool and dilated convolutions in the source model. Then BD employs the modified source model to generate adversarial samples. We think that BD can more comprehensively preserve the feature information than the original source model. It thus enables more thorough destruction of the image features, which can improve the transferability of the generated adversarial samples. Extensive experiments on the ImageNet dataset show that adversarial examples generated by BD achieve significantly higher transferability than the state-of-the-art baselines. Besides, BD can be conveniently combined with existing black-box attack techniques to further improve their performance.

In a carbon auction, licenses for CO2 emissions are allocated among multiple interested players. Inspired by this setting, we consider repeated multi-unit auctions with uniform pricing, which are widely used in practice. Our contribution is to analyze these auctions in both the offline and online settings, by designing efficient bidding algorithms with low regret and giving regret lower bounds. We also analyze the quality of the equilibria in two main variants of the auction, finding that one variant is susceptible to collusion among the bidders while the other is not.

We study the problem of computing pairwise statistics, i.e., ones of the form $\binom{n}{2}^{-1} \sum_{i \ne j} f(x_i, x_j)$, where $x_i$ denotes the input to the $i$th user, with differential privacy (DP) in the local model. This formulation captures important metrics such as Kendall's $\tau$ coefficient, Area Under Curve, Gini's mean difference, Gini's entropy, etc. We give several novel and generic algorithms for the problem, leveraging techniques from DP algorithms for linear queries.

Answering complex queries on incomplete knowledge graphs is a challenging task where a model needs to answer complex logical queries in the presence of missing knowledge. Prior work in the literature has proposed to address this problem by designing architectures trained end-to-end for the complex query answering task with a reasoning process that is hard to interpret while requiring data and resource-intensive training. Other lines of research have proposed re-using simple neural link predictors to answer complex queries, reducing the amount of training data by orders of magnitude while providing interpretable answers. The neural link predictor used in such approaches is not explicitly optimised for the complex query answering task, implying that its scores are not calibrated to interact together. We propose to address these problems via CQD$^{\mathcal{A}}$, a parameter-efficient score \emph{adaptation} model optimised to re-calibrate neural link prediction scores for the complex query answering task. While the neural link predictor is frozen, the adaptation component -- which only increases the number of model parameters by $0.03\%$ -- is trained on the downstream complex query answering task. Furthermore, the calibration component enables us to support reasoning over queries that include atomic negations, which was previously impossible with link predictors. In our experiments, CQD$^{\mathcal{A}}$ produces significantly more accurate results than current state-of-the-art methods, improving from $34.4$ to $35.1$ Mean Reciprocal Rank values averaged across all datasets and query types while using $\leq 30\%$ of the available training query types. We further show that CQD$^{\mathcal{A}}$ is data-efficient, achieving competitive results with only $1\%$ of the complex training queries and robust in out-of-domain evaluations. Source code and datasets are available at https://github.com/EdinburghNLP/adaptive-cqd.

In theoretical Machine Learning, the teacher-student paradigm is often employed as an effective metaphor for real-life tuition. A student network is trained on data generated by a fixed teacher network until it matches the instructor’s ability to cope with the assigned task. The above scheme proves particularly relevant when the student network is overparameterized (namely, when larger layer sizes are employed) as compared to the underlying teacher network. Under these operating conditions, it is tempting to speculate that the student ability to handle the given task could be eventually stored in a sub-portion of the whole network. This latter should be to some extent reminiscent of the frozen teacher structure, according to suitable metrics, while being approximately invariant across different architectures of the student candidate network. Unfortunately, state-of-the-art conventional learning techniques could not help in identifying the existence of such an invariant subnetwork, due to the inherent degree of non-convexity that characterizes the examined problem. In this work, we take a decisive leap forward by proposing a radically different optimization scheme which builds on a spectral representation of the linear transfer of information between layers. The gradient is hence calculated with respect to both eigenvalues and eigenvectors with negligible increase in terms of computational and complexity load, as compared to standard training algorithms. Working in this framework, we could isolate a stable student substructure, that mirrors the true complexity of the teacher in terms of computing neurons, path distribution and topological attributes. When pruning unimportant nodes of the trained student, as follows a ranking that reflects the optimized eigenvalues, no degradation in the recorded performance is seen above a threshold that corresponds to the effective teacher size. The observed behavior can be pictured as a genuine second-order phase transition that bears universality traits.

Modern language models excel at integrating across long temporal scales needed to encode linguistic meaning and show non-trivial similarities to biological neural systems. Prior work suggests that human brain responses to language exhibit hierarchically organized "integration windows" that substantially constrain the overall influence of an input token (e.g., a word) on the neural response. However, little prior work has attempted to use integration windows to characterize computations in large language models (LLMs). We developed a simple word-swap procedure for estimating integration windows from black-box language models that does not depend on access to gradients or knowledge of the model architecture (e.g., attention weights). Using this method, we show that trained LLMs exhibit stereotyped integration windows that are well-fit by a convex combination of an exponential and a power-law function, with a partial transition from exponential to power-law dynamics across network layers. We then introduce a metric for quantifying the extent to which these integration windows vary with structural boundaries (e.g., sentence boundaries), and using this metric, we show that integration windows become increasingly yoked to structure at later network layers. None of these findings were observed in an untrained model, which as expected integrated uniformly across its input. These results suggest that LLMs learn to integrate information in natural language using a stereotyped pattern: integrating across position-yoked, exponential windows at early layers, followed by structure-yoked, power-law windows at later layers. The methods we describe in this paper provide a general-purpose toolkit for understanding temporal integration in language models, facilitating cross-disciplinary research at the intersection of biological and artificial intelligence.

Recently, text-guided 3D generative methods have made remarkable advancements in producing high-quality textures and geometry, capitalizing on the proliferation of large vision-language and image diffusion models. However, existing methods still struggle to create high-fidelity 3D head avatars in two aspects: (1) They rely mostly on a pre-trained text-to-image diffusion model whilst missing the necessary 3D awareness and head priors. This makes them prone to inconsistency and geometric distortions in the generated avatars. (2) They fall short in fine-grained editing. This is primarily due to the inherited limitations from the pre-trained 2D image diffusion models, which become more pronounced when it comes to 3D head avatars. In this work, we address these challenges by introducing a versatile coarse-to-fine pipeline dubbed HeadSculpt for crafting (i.e., generating and editing) 3D head avatars from textual prompts. Specifically, we first equip the diffusion model with 3D awareness by leveraging landmark-based control and a learned textual embedding representing the back view appearance of heads, enabling 3D-consistent head avatar generations. We further propose a novel identity-aware editing score distillation strategy to optimize a textured mesh with a high-resolution differentiable rendering technique. This enables identity preservation while following the editing instruction. We showcase HeadSculpt's superior fidelity and editing capabilities through comprehensive experiments and comparisons with existing methods.

We present a new combinatorial bandit model, the \textit{cascading contextual assortment bandit}. This model serves as a generalization of both existing cascading bandits and assortment bandits, broadening their applicability in practice. For this model, we propose our first UCB bandit algorithm, UCB-CCA. We prove that this algorithm achieves a $T$-step regret upper-bound of $\tilde{\mathcal{O}}(\frac{1}{\kappa}d\sqrt{T})$, sharper than existing bounds for cascading contextual bandits by eliminating dependence on cascade length $K$. To improve the dependence on problem-dependent constant $\kappa$, we introduce our second algorithm, UCB-CCA+, which leverages a new Bernstein-type concentration result. This algorithm achieves $\tilde{\mathcal{O}}(d\sqrt{T})$ without dependence on $\kappa$ in the leading term. We substantiate our theoretical claims with numerical experiments, demonstrating the practical efficacy of our proposed methods.

Generative protein language models are a natural way to design new proteins with desired functions. However, current models are either difficult to direct to produce a protein from a specific family of interest, or must be trained on a large multiple sequence alignment (MSA) from the specific family of interest, making them unable to benefit from transfer learning across families. To address this, we propose **P**r**o**tein **E**volutionary **T**ransformer (PoET), an autoregressive generative model of whole protein families that learns to generate sets of related proteins as sequences-of-sequences across tens of millions of natural protein sequence clusters. PoET can be used as a retrieval-augmented language model to generate and score arbitrary modifications conditioned on any protein family of interest, and can extrapolate from short context lengths to generalize well even for small families. This is enabled by a unique Transformer layer; we model tokens sequentially within sequences while attending between sequences order invariantly, allowing PoET to scale to context lengths beyond those used during training. In extensive experiments on deep mutational scanning datasets, we show that PoET outperforms existing protein language models and evolutionary sequence models for variant function prediction across proteins of all MSA depths. We also demonstrate PoET's ability to controllably generate new protein sequences.

*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.