NeurIPS 2023 论文列表

We introduce the problem of Bayesian optimization with cost-varying variable subsets (BOCVS) where in each iteration, the learner chooses a subset of query variables and specifies their values while the rest are randomly sampled. Each chosen subset has an associated cost. This presents the learner with the novel challenge of balancing between choosing more informative subsets for more directed learning versus leaving some variables to be randomly sampled to reduce incurred costs. This paper presents a novel Gaussian process upper confidence bound-based algorithm for solving the BOCVS problem that is provably no-regret. We analyze how the availability of cheaper control sets helps in exploration and reduces overall regret. We empirically show that our proposed algorithm can find significantly better solutions than comparable baselines with the same budget.

The efficient frontier (EF) is a fundamental resource allocation problem where one has to find an optimal portfolio maximizing a reward at a given level of risk. This optimal solution is traditionally found by solving a convex optimization problem. In this paper, we introduce NeuralEF: a fast neural approximation framework that robustly forecasts the result of the EF convex optimizations problems with respect to heterogeneous linear constraints and variable number of optimization inputs. By reformulating an optimization problem as a sequence to sequence problem, we show that NeuralEF is a viable solution to accelerate large-scale simulation while handling discontinuous behavior.

Video Semantic Segmentation (VSS) involves assigning a semantic label to each pixel in a video sequence. Prior work in this field has demonstrated promising results by extending image semantic segmentation models to exploit temporal relationships across video frames; however, these approaches often incur significant computational costs. In this paper, we propose an efficient mask propagation framework for VSS, called MPVSS. Our approach first employs a strong query-based image segmentor on sparse key frames to generate accurate binary masks and class predictions. We then design a flow estimation module utilizing the learned queries to generate a set of segment-aware flow maps, each associated with a mask prediction from the key frame. Finally, the mask-flow pairs are warped to serve as the mask predictions for the non-key frames. By reusing predictions from key frames, we circumvent the need to process a large volume of video frames individually with resource-intensive segmentors, alleviating temporal redundancy and significantly reducing computational costs. Extensive experiments on VSPW and Cityscapes demonstrate that our mask propagation framework achieves SOTA accuracy and efficiency trade-offs. For instance, our best model with Swin-L backbone outperforms the SOTA MRCFA using MiT-B5 by 4.0% mIoU, requiring only 26% FLOPs on the VSPW dataset. Moreover, our framework reduces up to 4× FLOPs compared to the per-frame Mask2Former baseline with only up to 2% mIoU degradation on the Cityscapes validation set. Code is available at https://github.com/ziplab/MPVSS.

Finetuning language models with reinforcement learning (RL), e.g. from human feedback (HF), is a prominent method for alignment. But optimizing against a reward model can improve on reward while degrading performance in other areas, a phenomenon known as reward hacking, alignment tax, or language drift. First, we argue that commonly-used test metrics are insufficient and instead measure how different algorithms tradeoff between reward and drift. The standard method modified the reward with a Kullback-Lieber (KL) penalty between the online and initial model. We propose Elastic Reset, a new algorithm that achieves higher reward with less drift without explicitly modifying the training objective. We periodically reset the online model to an exponentially moving average (EMA) of itself, then reset the EMA model to the initial model. Through the use of an EMA, our model recovers quickly after resets and achieves higher reward with less drift in the same number of steps. We demonstrate that fine-tuning language models with Elastic Reset leads to state-of-the-art performance on a small scale pivot-translation benchmark, outperforms all baselines in a medium-scale RLHF-like IMDB mock sentiment task and leads to a more performant and more aligned technical QA chatbot with LLaMA-7B. Code available https://github.com/mnoukhov/elastic-reset

As humans, we learn a lot about how to interact with the world by observing others interacting with their hands. To help AI systems obtain a better understanding of hand interactions, we introduce a new model that produces a rich understanding of hand interaction. Our system produces a richer output than past systems at a larger scale. Our outputs include boxes and segments for hands, in-contact objects, and second objects touched by tools as well as contact and grasp type. Supporting this method are annotations of 257K images, 401K hands, 288K objects, and 19K second objects spanning four datasets. We show that our method provides rich information and performs and generalizes well.

Deep learning-based reaction predictors have undergone significant architectural evolution. However, their reliance on reactions from the US Patent Office results in a lack of interpretable predictions and limited generalizability to other chemistry domains, such as radical and atmospheric chemistry. To address these challenges, we introduce a new reaction predictor system, RMechRP, that leverages contrastive learning in conjunction with mechanistic pathways, the most interpretable representation of chemical reactions. Specifically designed for radical reactions, RMechRP provides different levels of interpretation of chemical reactions. We develop and train multiple deep-learning models using RMechDB, a public database of radical reactions, to establish the first benchmark for predicting radical reactions. Our results demonstrate the effectiveness of RMechRP in providing accurate and interpretable predictions of radical reactions, and its potential for various applications in atmospheric chemistry.

We study the distributed tracking model, also known as distributed functional monitoring. This model involves $k$ sites each receiving a stream of items and communicating with the central server. The server's task is to track a function of all items received thus far continuously, with minimum communication cost. For count tracking, it is known that there is a $\sqrt{k}$ gap in communication between deterministic and randomized algorithms. However, existing randomized algorithms assume an "oblivious adversary" who constructs the entire input streams before the algorithm starts. Here we consider adaptive adversaries who can choose new items based on previous answers from the algorithm. Deterministic algorithms are trivially robust to adaptive adversaries, while randomized ones may not. Therefore, we investigate whether the $\sqrt{k}$ advantage of randomized algorithms is from randomness itself or the oblivious adversary assumption. We provide an affirmative answer to this question by giving a robust algorithm with optimal communication. Existing robustification techniques do not yield optimal bounds due to the inherent challenges of the distributed nature of the problem. To address this, we extend the differential privacy framework by introducing "partial differential privacy" and proving a new generalization theorem. This theorem may have broader applications beyond robust count tracking, making it of independent interest.

Forecasting human motion of multiple persons is very challenging. It requires to model the interactions between humans and the interactions with objects and the environment. For example, a person might want to make a coffee, but if the coffee machine is already occupied the person will have to wait. These complex relations between scene geometry and persons arise constantly in our daily lives, and models that wish to accurately forecast human behavior will have to take them into consideration. To facilitate research in this direction, we propose Humans in Kitchens, a large-scale multi-person human motion dataset with annotated 3D human poses, scene geometry and activities per person and frame. Our dataset consists of over 7.3h recorded data of up to 16 persons at the same time in four kitchen scenes, with more than 4M annotated human poses, represented by a parametric 3D body model. In addition, dynamic scene geometry and objects like chair or cupboard are annotated per frame. As first benchmarks, we propose two protocols for short-term and long-term human motion forecasting.

A key theme in the past decade has been that when large neural networks and large datasets combine they can produce remarkable results. In deep reinforcement learning (RL), this paradigm is commonly made possible through experience replay, whereby a dataset of past experiences is used to train a policy or value function. However, unlike in supervised or self-supervised learning, an RL agent has to collect its own data, which is often limited. Thus, it is challenging to reap the benefits of deep learning, and even small neural networks can overfit at the start of training. In this work, we leverage the tremendous recent progress in generative modeling and propose Synthetic Experience Replay (SynthER), a diffusion-based approach to flexibly upsample an agent's collected experience. We show that SynthER is an effective method for training RL agents across offline and online settings, in both proprioceptive and pixel-based environments. In offline settings, we observe drastic improvements when upsampling small offline datasets and see that additional synthetic data also allows us to effectively train larger networks. Furthermore, SynthER enables online agents to train with a much higher update-to-data ratio than before, leading to a significant increase in sample efficiency, without any algorithmic changes. We believe that synthetic training data could open the door to realizing the full potential of deep learning for replay-based RL algorithms from limited data. Finally, we open-source our code at https://github.com/conglu1997/SynthER.

In practice, encoding invariances into models improves sample complexity. In this work, we study this phenomenon from a theoretical perspective. In particular, we provide minimax optimal rates for kernel ridge regression on compact manifolds, with a target function that is invariant to a group action on the manifold. Our results hold for any smooth compact Lie group action, even groups of positive dimension. For a finite group, the gain effectively multiplies the number of samples by the group size. For groups of positive dimension, the gain is observed by a reduction in the manifold's dimension, in addition to a factor proportional to the volume of the quotient space. Our proof takes the viewpoint of differential geometry, in contrast to the more common strategy of using invariant polynomials. This new geometric viewpoint on learning with invariances may be of independent interest.

Many of the most commonly explored natural language processing (NLP) information extraction tasks can be thought of as evaluations of declarative knowledge, or fact-based information extraction. Procedural knowledge extraction, i.e., breaking down a described process into a series of steps, has received much less attention, perhaps in part due to the lack of structured datasets that capture the knowledge extraction process from end-to-end. To address this unmet need, we present FlaMBé (Flow annotations for Multiverse Biological entities), a collection of expert-curated datasets across a series of complementary tasks that capture procedural knowledge in biomedical texts. This dataset is inspired by the observation that one ubiquitous source of procedural knowledge that is described as unstructured text is within academic papers describing their methodology. The workflows annotated in FlaMBé are from texts in the burgeoning field of single cell research, a research area that has become notorious for the number of software tools and complexity of workflows used. Additionally, FlaMBé provides, to our knowledge, the largest manually curated named entity recognition (NER) and disambiguation (NED) datasets for tissue/cell type, a fundamental biological entity that is critical for knowledge extraction in the biomedical research domain. Beyond providing a valuable dataset to enable further development of NLP models for procedural knowledge extraction, automating the process of workflow mining also has important implications for advancing reproducibility in biomedical research.

Large language models (LLMs) have been recently leveraged as training data generators for various natural language processing (NLP) tasks. While previous research has explored different approaches to training models using generated data, they generally rely on simple class-conditional prompts, which may limit the diversity of the generated data and inherit systematic biases of LLM. Thus, we investigate training data generation with diversely attributed prompts (e.g., specifying attributes like length and style), which have the potential to yield diverse and attributed generated data. Our investigation focuses on datasets with high cardinality and diverse domains, wherein we demonstrate that attributed prompts outperform simple class-conditional prompts in terms of the resulting model's performance. Additionally, we present a comprehensive empirical study on data generation encompassing vital aspects like bias, diversity, and efficiency, and highlight three key observations: firstly, synthetic datasets generated by simple prompts exhibit significant biases, such as regional bias; secondly, attribute diversity plays a pivotal role in enhancing model performance; lastly, attributed prompts achieve the performance of simple class-conditional prompts while utilizing only 5\% of the querying cost of ChatGPT associated with the latter. The data and code are available on {\url{https://github.com/yueyu1030/AttrPrompt}}.

Quantum neural networks (QNNs) have been a promising framework in pursuing near-term quantum advantage in various fields, where many applications can be viewed as learning a quantum state that encodes useful data. As a quantum analog of probability distribution learning, quantum state learning is theoretically and practically essential in quantum machine learning. In this paper, we develop a no-go theorem for learning an unknown quantum state with QNNs even starting from a high-fidelity initial state. We prove that when the loss value is lower than a critical threshold, the probability of avoiding local minima vanishes exponentially with the qubit count, while only grows polynomially with the circuit depth. The curvature of local minima is concentrated to the quantum Fisher information times a loss-dependent constant, which characterizes the sensibility of the output state with respect to parameters in QNNs. These results hold for any circuit structures, initialization strategies, and work for both fixed ansatzes and adaptive methods. Extensive numerical simulations are performed to validate our theoretical results. Our findings place generic limits on good initial guesses and adaptive methods for improving the learnability and scalability of QNNs, and deepen the understanding of prior information's role in QNNs.

We study the problem of agnostic PAC reinforcement learning (RL): given a policy class $\Pi$, how many rounds of interaction with an unknown MDP (with a potentially large state and action space) are required to learn an $\epsilon$-suboptimal policy with respect to \(\Pi\)? Towards that end, we introduce a new complexity measure, called the \emph{spanning capacity}, that depends solely on the set \(\Pi\) and is independent of the MDP dynamics. With a generative model, we show that the spanning capacity characterizes PAC learnability for every policy class $\Pi$. However, for online RL, the situation is more subtle. We show there exists a policy class $\Pi$ with a bounded spanning capacity that requires a superpolynomial number of samples to learn. This reveals a surprising separation for agnostic learnability between generative access and online access models (as well as between deterministic/stochastic MDPs under online access). On the positive side, we identify an additional \emph{sunflower} structure which in conjunction with bounded spanning capacity enables statistically efficient online RL via a new algorithm called POPLER, which takes inspiration from classical importance sampling methods as well as recent developments for reachable-state identification and policy evaluation in reward-free exploration.

In consequential domains, it is often impossible to compel individuals to take treatment, so that optimal policy rules are merely suggestions in the presence of human non-adherence to treatment recommendations. In these same domains, there may be heterogeneity both in who responds in taking-up treatment, and heterogeneity in treatment efficacy. For example, in social services, a persistent puzzle is the gap in take-up of beneficial services among those who may benefit from them the most. When in addition the decision-maker has distributional preferences over both access and average outcomes, the optimal decision rule changes. We study identification, doubly-robust estimation, and robust estimation under potential violations of positivity. We consider fairness constraints such as demographic parity in treatment take-up, and other constraints, via constrained optimization. Our framework can be extended to handle algorithmic recommendations under an often-reasonable covariate-conditional exclusion restriction, using our robustness checks for lack of positivity in the recommendation. We develop a two-stage, online learning-based algorithm for solving over parametrized policy classes under general constraints to obtain variance-sensitive regret bounds. We assess improved recommendation rules in a stylized case study of optimizing recommendation of supervised release in the PSA-DMF pretrial risk-assessment tool while reducing surveillance disparities.

Matrix completion aims to estimate missing entries in a data matrix, using the assumption of a low-complexity structure (e.g., low-rankness) so that imputation is possible. While many effective estimation algorithms exist in the literature, uncertainty quantification for this problem has proved to be challenging, and existing methods are extremely sensitive to model misspecification. In this work, we propose a distribution-free method for predictive inference in the matrix completion problem. Our method adapts the framework of conformal prediction, which provides prediction intervals with guaranteed distribution-free validity in the setting of regression, to the problem of matrix completion. Our resulting method, conformalized matrix completion (cmc), offers provable predictive coverage regardless of the accuracy of the low-rank model. Empirical results on simulated and real data demonstrate that cmc is robust to model misspecification while matching the performance of existing model-based methods when the model is correct.

The goal of zero-shot human-AI coordination is to develop an agent that can collaborate with humans without relying on human data. Prevailing two-stage population-based methods require a diverse population of mutually distinct policies to simulate diverse human behaviors. The necessity of such populations severely limits their computational efficiency. To address this issue, we propose E3T, an **E**fficient **E**nd-to-**E**nd **T**raining approach for zero-shot human-AI coordination. E3T employs a mixture of ego policy and random policy to construct the partner policy, making it both coordination-skilled and diverse. In this way, the ego agent is end-to-end trained with this mixture policy without the need of a pre-trained population, thus significantly improving the training efficiency. In addition, a partner modeling module is proposed to predict the partner's action from historical information. With the predicted partner's action, the ego policy is able to adapt its policy and take actions accordingly when collaborating with humans of different behavior patterns. Empirical results on the Overcooked environment show that our method significantly improves the training efficiency while preserving comparable or superior performance than the population-based baselines. Demo videos are available at https://sites.google.com/view/e3t-overcooked.

Phased releases are a common strategy in the technology industry for gradually releasing new products or updates through a sequence of A/B tests in which the number of treated units gradually grows until full deployment or deprecation. Performing phased releases in a principled way requires selecting the proportion of units assigned to the new release in a way that balances the risk of an adverse effect with the need to iterate and learn from the experiment rapidly. In this paper, we formalize this problem and propose an algorithm that automatically determines the release percentage at each stage in the schedule, balancing the need to control risk while maximizing ramp-up speed. Our framework models the challenge as a constrained batched bandit problem that ensures that our pre-specified experimental budget is not depleted with high probability. Our proposed algorithm leverages an adaptive Bayesian approach in which the maximal number of units assigned to the treatment is determined by the posterior distribution, ensuring that the probability of depleting the remaining budget is low. Notably, our approach analytically solves the ramp sizes by inverting probability bounds, eliminating the need for challenging rare-event Monte Carlo simulation. It only requires computing means and variances of outcome subsets, making it highly efficient and parallelizable.

In offline imitation learning (IL), an agent aims to learn an optimal expert behavior policy without additional online environment interactions. However, in many real-world scenarios, such as robotics manipulation, the offline dataset is collected from suboptimal behaviors without rewards. Due to the scarce expert data, the agents usually suffer from simply memorizing poor trajectories and are vulnerable to the variations in the environments, lacking the capability of generalizing to new environments.To automatically generate high-quality expert data and improve the generalization ability of the agent, we propose a framework named \underline{O}ffline \underline{I}mitation \underline{L}earning with \underline{C}ounterfactual data \underline{A}ugmentation (OILCA) by doing counterfactual inference. In particular, we leverage identifiable variational autoencoder to generate \textit{counterfactual} samples for expert data augmentation. We theoretically analyze the influence of the generated expert data and the improvement of generalization. Moreover, we conduct extensive experiments to demonstrate that our approach significantly outperforms various baselines on both \textsc{DeepMind Control Suite} benchmark for in-distribution performance and \textsc{CausalWorld} benchmark for out-of-distribution generalization.