NeurIPS 2023 Papers

With the popularity of automatic code generation tools, such as Copilot, the study of the potential hazards of these tools is gaining importance. In this work, we explore the social bias problem in pre-trained code generation models. We propose a new paradigm to construct code prompts and successfully uncover social biases in code generation models. To quantify the severity of social biases in generated code, we develop a dataset along with three metrics to evaluate the overall social bias and fine-grained unfairness across different demographics. Experimental results on three pre-trained code generation models (Codex, InCoder, and CodeGen) with varying sizes, reveal severe social biases. Moreover, we conduct analysis to provide useful insights for further choice of code generation models with low social bias.

We introduce VisoGender, a novel dataset for benchmarking gender bias in vision-language models. We focus on occupation-related biases within a hegemonic system of binary gender, inspired by Winograd and Winogender schemas, where each image is associated with a caption containing a pronoun relationship of subjects and objects in the scene. VisoGender is balanced by gender representation in professional roles, supporting bias evaluation in two ways: i) resolution bias, where we evaluate the difference between pronoun resolution accuracies for image subjects with gender presentations perceived as masculine versus feminine by human annotators and ii) retrieval bias, where we compare ratios of professionals perceived to have masculine and feminine gender presentations retrieved for a gender-neutral search query. We benchmark several state-of-the-art vision-language models and find that they demonstrate bias in resolving binary gender in complex scenes. While the direction and magnitude of gender bias depends on the task and the model being evaluated, captioning models are generally less biased than Vision-Language Encoders.

Recent discoveries have revealed that deep neural networks might behave in a biased manner in many real-world scenarios. For instance, deep networks trained on a large-scale face recognition dataset CelebA tend to predict blonde hair for females and black hair for males. Such biases not only jeopardize the robustness of models but also perpetuate and amplify social biases, which is especially concerning for automated decision-making processes in healthcare, recruitment, etc., as they could exacerbate unfair economic and social inequalities among different groups. Existing debiasing methods suffer from high costs in bias labeling or model re-training, while also exhibiting a deficiency in terms of elucidating the origins of biases within the model. To this respect, we propose a fast model debiasing method (FMD) which offers an efficient approach to identify, evaluate and remove biases inherent in trained models. The FMD identifies biased attributes through an explicit counterfactual concept and quantifies the influence of data samples with influence functions. Moreover, we design a machine unlearning-based strategy to efficiently and effectively remove the bias in a trained model with a small counterfactual dataset. Experiments on the Colored MNIST, CelebA, and Adult Income datasets demonstrate that our method achieves superior or competing classification accuracies compared with state-of-the-art retraining-based methods while attaining significantly fewer biases and requiring much less debiasing cost. Notably, our method requires only a small external dataset and updating a minimal amount of model parameters, without the requirement of access to training data that may be too large or unavailable in practice.

Gromov-Wasserstein (GW) distance is a powerful tool for comparing and aligning probability distributions supported on different metric spaces. Recently, GW has become the main modeling technique for aligning heterogeneous data for a wide range of graph learning tasks. However, the GW distance is known to be highly sensitive to outliers, which can result in large inaccuracies if the outliers are given the same weight as other samples in the objective function. To mitigate this issue, we introduce a new and robust version of the GW distance called RGW. RGW features optimistically perturbed marginal constraints within a Kullback-Leibler divergence-based ambiguity set. To make the benefits of RGW more accessible in practice, we develop a computationally efficient and theoretically provable procedure using Bregman proximal alternating linearized minimization algorithm. Through extensive experimentation, we validate our theoretical results and demonstrate the effectiveness of RGW on real-world graph learning tasks, such as subgraph matching and partial shape correspondence.

The performance of deep learning models heavily relies on the quality of the training data. Inadequacies in the training data, such as corrupt input or noisy labels, can lead to the failure of model generalization. Recent studies propose repairing the model by identifying the training samples that contribute to the failure and removing their influence from the model. However, it is important to note that the identified data may contain both beneficial and detrimental information. Simply erasing the information of the identified data from the model can have a negative impact on its performance, especially when accurate data is mistakenly identified as detrimental and removed. To overcome this challenge, we propose a novel approach that leverages the knowledge obtained from a retained clean set. Our method first identifies harmful data by utilizing the clean set, then separates the beneficial and detrimental information within the identified data. Finally, we utilize the extracted beneficial information to enhance the model's performance. Through empirical evaluations, we demonstrate that our method outperforms baseline approaches in both identifying harmful data and rectifying model failures. Particularly in scenarios where identification is challenging and a significant amount of benign data is involved, our method improves performance while the baselines deteriorate due to the erroneous removal of beneficial information.

Modern recommender systems perform large-scale retrieval by embedding queries and item candidates in the same unified space, followed by approximate nearest neighbor search to select top candidates given a query embedding. In this paper, we propose a novel generative retrieval approach, where the retrieval model autoregressively decodes the identifiers of the target candidates. To that end, we create semantically meaningful tuple of codewords to serve as a Semantic ID for each item. Given Semantic IDs for items in a user session, a Transformer-based sequence-to-sequence model is trained to predict the Semantic ID of the next item that the user will interact with. We show that recommender systems trained with the proposed paradigm significantly outperform the current SOTA models on various datasets. In addition, we show that incorporating Semantic IDs into the sequence-to-sequence model enhances its ability to generalize, as evidenced by the improved retrieval performance observed for items with no prior interaction history.

Federated learning (FL) suffers from data heterogeneity, where the diverse data distributions across clients make it challenging to train a single global model effectively. Existing personalization approaches aim to address the data heterogeneity issue by creating a personalized model for each client from the global model that fits their local data distribution. However, these personalized models may achieve lower accuracy than the global model in some clients, resulting in limited performance improvement compared to that without personalization. To overcome this limitation, we propose a per-instance personalization FL algorithm Flow. Flow creates dynamic personalized models that are adaptive not only to each client’s data distributions but also to each client’s data instances. The personalized model allows each instance to dynamically determine whether it prefers the local parameters or its global counterpart to make correct predictions, thereby improving clients’ accuracy. We provide theoretical analysis on the convergence of Flow and empirically demonstrate the superiority of Flow in improving clients’ accuracy compared to state-of-the-art personalization approaches on both vision and language-based tasks.

We consider an important problem in scientific discovery, namely identifying sparse governing equations for nonlinear dynamical systems. This involves solving sparse ridge regression problems to provable optimality in order to determine which terms drive the underlying dynamics. We propose a fast algorithm, OKRidge, for sparse ridge regression, using a novel lower bound calculation involving, first, a saddle point formulation, and from there, either solving (i) a linear system or (ii) using an ADMM-based approach, where the proximal operators can be efficiently evaluated by solving another linear system and an isotonic regression problem. We also propose a method to warm-start our solver, which leverages a beam search. Experimentally, our methods attain provable optimality with run times that are orders of magnitude faster than those of the existing MIP formulations solved by the commercial solver Gurobi.

We present an oracle-efficient relaxation for the adversarial contextual bandits problem, where the contexts are sequentially drawn i.i.d from a known distribution and the cost sequence is chosen by an online adversary. Our algorithm has a regret bound of $O(T^{\frac{2}{3}}(K\log(|\Pi|))^{\frac{1}{3}})$ and makes at most $O(K)$ calls per round to an offline optimization oracle, where $K$ denotes the number of actions, $T$ denotes the number of rounds and $\Pi$ denotes the set of policies. This is the first result to improve the prior best bound of $O((TK)^{\frac{2}{3}}(\log(|\Pi|))^{\frac{1}{3}})$ as obtained by Syrgkanis et al. at NeurIPS 2016, and the first to match the original bound of Langford and Zhang at NeurIPS 2007 which was obtained for the stochastic case.

Integrating large language models (LLMs) with various tools has led to increased attention in the field. Existing approaches either involve fine-tuning the LLM, which is both computationally costly and limited to a fixed set of tools, or prompting LLMs by in-context tool demonstrations. Although the latter method offers adaptability to new tools, it struggles with the inherent context length constraint of LLMs when many new tools are presented, and mastering a new set of tools with few-shot examples remains challenging, resulting in suboptimal performance. To address these limitations, we propose a novel solution, named **ToolkenGPT**, wherein LLMs effectively learn to master tools as predicting tokens through **tool embeddings** for solving complex tasks. In this framework, each tool is transformed into vector embeddings and plugged into the language model head. Once the function is triggered during text generation, the LLM enters a special function mode to execute the tool calls. Our experiments show that function embeddings effectively help LLMs understand tool use and improve on several tasks, including numerical reasoning, knowledge-based question answering and embodied decision-making.

We propose regularity as a novel reward signal for intrinsically-motivated reinforcement learning. Taking inspiration from child development, we postulate that striving for structure and order helps guide exploration towards a subspace of tasks that are not favored by naive uncertainty-based intrinsic rewards. Our generalized formulation of Regularity as Intrinsic Reward (RaIR) allows us to operationalize it within model-based reinforcement learning. In a synthetic environment, we showcase the plethora of structured patterns that can emerge from pursuing this regularity objective. We also demonstrate the strength of our method in a multi-object robotic manipulation environment. We incorporate RaIR into free play and use it to complement the model’s epistemic uncertainty as an intrinsic reward. Doing so, we witness the autonomous construction of towers and other regular structures during free play, which leads to a substantial improvement in zero-shot downstream task performance on assembly tasks.

In recent years, pre-trained large language models (LLMs) have demonstrated remarkable efficiency in achieving an inference-time few-shot learning capability known as in-context learning. However, existing literature has highlighted the sensitivity of this capability to the selection of few-shot demonstrations. Current understandings of the underlying mechanisms by which this capability arises from regular language model pretraining objectives remain disconnected from the real-world LLMs. This study aims to examine the in-context learning phenomenon through a Bayesian lens, viewing real-world LLMs as latent variable models. On this premise, we propose an algorithm to select optimal demonstrations from a set of annotated data with a small LM, and then directly generalize the selected demonstrations to larger LMs. We demonstrate significant improvement over baselines, averaged over eight GPT models on eight real-world text classification datasets. We also demonstrate the real-world usefulness of our algorithm on GSM8K, a math word problem dataset. Our empirical findings support our hypothesis that LLMs implicitly infer a latent variable containing task information.

Many crucial biological processes rely on networks of protein-protein interactions. Predicting the effect of amino acid mutations on protein-protein binding is important in protein engineering, including therapeutic discovery. However, the scarcity of annotated experimental data on binding energy poses a significant challenge for developing computational approaches, particularly deep learning-based methods. In this work, we propose SidechainDiff, a novel representation learning-based approach that leverages unlabelled experimental protein structures. SidechainDiff utilizes a Riemannian diffusion model to learn the generative process of side-chain conformations and can also give the structural context representations of mutations on the protein-protein interface. Leveraging the learned representations, we achieve state-of-the-art performance in predicting the mutational effects on protein-protein binding. Furthermore, SidechainDiff is the first diffusion-based generative model for side-chains, distinguishing it from prior efforts that have predominantly focused on the generation of protein backbone structures.

We propose a new method for separating superimposed sources using diffusion-based generative models. Our method relies only on separately trained statistical priors of independent sources to establish a new objective function guided by $\textit{maximum a posteriori}$ estimation with an $\textit{$\alpha$-posterior}$, across multiple levels of Gaussian smoothing. Motivated by applications in radio-frequency (RF) systems, we are interested in sources with underlying discrete nature and the recovery of encoded bits from a signal of interest, as measured by the bit error rate (BER). Experimental results with RF mixtures demonstrate that our method results in a BER reduction of 95\% over classical and existing learning-based methods. Our analysis demonstrates that our proposed method yields solutions that asymptotically approach the modes of an underlying discrete distribution. Furthermore, our method can be viewed as a multi-source extension to the recently proposed score distillation sampling scheme, shedding additional light on its use beyond conditional sampling. The project webpage is available at https://alpha-rgs.github.io.

Neural Radiance Fields (NeRF) have become an increasingly popular representation to capture high-quality appearance and shape of scenes and objects. However, learning generalizable NeRF priors over categories of scenes or objects has been challenging due to the high dimensionality of network weight space. To address the limitations of existing work on generalization, multi-view consistency and to improve quality, we propose HyP-NeRF, a latent conditioning method for learning generalizable category-level NeRF priors using hypernetworks. Rather than using hypernetworks to estimate only the weights of a NeRF, we estimate both the weights and the multi-resolution hash encodings resulting in significant quality gains. To improve quality even further, we incorporate a denoise and finetune strategy that denoises images rendered from NeRFs estimated by the hypernetwork and finetunes it while retaining multiview consistency. These improvements enable us to use HyP-NeRF as a generalizable prior for multiple downstream tasks including NeRF reconstruction from single-view or cluttered scenes and text-to-NeRF. We provide qualitative comparisons and evaluate HyP-NeRF on three tasks: generalization, compression, and retrieval, demonstrating our state-of-the-art results.

The development of efficient machine learning models for molecular systems representation is becoming crucial in scientific research. We introduce TensorNet, an innovative O(3)-equivariant message-passing neural network architecture that leverages Cartesian tensor representations. By using Cartesian tensor atomic embeddings, feature mixing is simplified through matrix product operations. Furthermore, the cost-effective decomposition of these tensors into rotation group irreducible representations allows for the separate processing of scalars, vectors, and tensors when necessary. Compared to higher-rank spherical tensor models, TensorNet demonstrates state-of-the-art performance with significantly fewer parameters. For small molecule potential energies, this can be achieved even with a single interaction layer. As a result of all these properties, the model's computational cost is substantially decreased. Moreover, the accurate prediction of vector and tensor molecular quantities on top of potential energies and forces is possible. In summary, TensorNet's framework opens up a new space for the design of state-of-the-art equivariant models.

Discovering object-centric representations from images has the potential to greatly improve the robustness, sample efficiency and interpretability of machine learning algorithms. Current works on multi-object images typically follow a generative approach that optimizes for input reconstruction and fail to scale to real-world datasets despite significant increases in model capacity. We address this limitation by proposing a novel method that leverages feature connectivity to cluster neighboring pixels likely to belong to the same object. We further design two object-centric regularization terms to refine object representations in the latent space, enabling our approach to scale to complex real-world images. Experimental results on simulated, real-world, complex texture and common object images demonstrate a substantial improvement in the quality of discovered objects compared to state-of-the-art methods, as well as the sample efficiency and generalizability of our approach. We also show that the discovered object-centric representations can accurately predict key object properties in downstream tasks, highlighting the potential of our method to advance the field of multi-object representation learning.

The recent proliferation of large-scale text-to-image models has led to growing concerns that such models may be misused to generate harmful, misleading, and inappropriate content. Motivated by this issue, we derive a technique inspired by continual learning to selectively forget concepts in pretrained deep generative models. Our method, dubbed Selective Amnesia, enables controllable forgetting where a user can specify how a concept should be forgotten. Selective Amnesia can be applied to conditional variational likelihood models, which encompass a variety of popular deep generative frameworks, including variational autoencoders and large-scale text-to-image diffusion models. Experiments across different models demonstrate that our approach induces forgetting on a variety of concepts, from entire classes in standard datasets to celebrity and nudity prompts in text-to-image models.

Multi-source domain adaptation (MSDA) methods aim to transfer knowledge from multiple labeled source domains to an unlabeled target domain. Although current methods achieve target joint distribution identifiability by enforcing minimal changes across domains, they often necessitate stringent conditions, such as an adequate number of domains, monotonic transformation of latent variables, and invariant label distributions. These requirements are challenging to satisfy in real-world applications. To mitigate the need for these strict assumptions, we propose a subspace identification theory that guarantees the disentanglement of domain-invariant and domain-specific variables under less restrictive constraints regarding domain numbers and transformation properties and thereby facilitating domain adaptation by minimizing the impact of domain shifts on invariant variables. Based on this theory, we develop a Subspace Identification Guarantee (SIG) model that leverages variational inference. Furthermore, the SIG model incorporates class-aware conditional alignment to accommodate target shifts where label distributions change with the domain. Experimental results demonstrate that our SIG model outperforms existing MSDA techniques on various benchmark datasets, highlighting its effectiveness in real-world applications.