Guaranteeing Conservation Laws with Projection in Physics-Informed Neural Networks

Physics-informed neural networks (PINNs) incorporate physical laws into their training to efficiently solve partial differential equations (PDEs) with minimal data. However, PINNs fail to guarantee adherence to conservation laws, which are also important to consider in modeling physical systems. To address this, we proposed PINN-Proj, a PINN-based model that uses a novel projection method to enforce conservation laws. We found that PINN-Proj substantially outperformed PINN in conserving momentum and lowered prediction error by three to four orders of magnitude from the best benchmark tested. PINN-Proj also performed marginally better in the separate task of state prediction on three PDE datasets.

The RealHumanEval: Evaluating Large Language Models' Abilities to Support Programmers

Evaluation of large language models (LLMs) for code has primarily relied on static benchmarks, including HumanEval (Chen et al., 2021), which measure the ability of LLMs to generate complete code that passes unit tests. As LLMs are increasingly used as programmer assistants, we study whether gains on existing benchmarks translate to gains in programmer productivity when coding with LLMs, including time spent coding. In addition to static benchmarks, we investigate the utility of preference metrics that might be used as proxies to measure LLM helpfulness, such as code acceptance or copy rates. To do so, we introduce RealHumanEval, a web interface to measure the ability of LLMs to assist programmers, through either autocomplete or chat support. We conducted a user study (N=213) using RealHumanEval in which users interacted with six LLMs of varying base model performance. Despite static benchmarks not incorporating humans-in-the-loop, we find that improvements in benchmark performance lead to increased programmer productivity; however gaps in benchmark versus human performance are not proportional -- a trend that holds across both forms of LLM support. In contrast, we find that programmer preferences do not correlate with their actual performance, motivating the need for better, human-centric proxy signals. We also open-source RealHumanEval to enable human-centric evaluation of new models and the study data to facilitate efforts to improve code models.

Improved Evidential Deep Learning via a Mixture of Dirichlet Distributions

This paper explores a modern predictive uncertainty estimation approach, called evidential deep learning (EDL), in which a single neural network model is trained to learn a meta distribution over the predictive distribution by minimizing a specific objective function. Despite their strong empirical performance, recent studies by Bengs et al. identify a fundamental pitfall of the existing methods: the learned epistemic uncertainty may not vanish even in the infinite-sample limit. We corroborate the observation by providing a unifying view of a class of widely used objectives from the literature. Our analysis reveals that the EDL methods essentially train a meta distribution by minimizing a certain divergence measure between the distribution and a sample-size-independent target distribution, resulting in spurious epistemic uncertainty. Grounded in theoretical principles, we propose learning a consistent target distribution by modeling it with a mixture of Dirichlet distributions and learning via variational inference. Afterward, a final meta distribution model distills the learned uncertainty from the target model. Experimental results across various uncertainty-based downstream tasks demonstrate the superiority of our proposed method, and illustrate the practical implications arising from the consistency and inconsistency of learned epistemic uncertainty.

One step closer to unbiased aleatoric uncertainty estimation

Neural networks are powerful tools in various applications, and quantifying their uncertainty is crucial for reliable decision-making. In the deep learning field, the uncertainties are usually categorized into aleatoric (data) and epistemic (model) uncertainty. In this paper, we point out that the existing popular variance attenuation method highly overestimates aleatoric uncertainty. To address this issue, we propose a new estimation method by actively de-noising the observed data. By conducting a broad range of experiments, we demonstrate that our proposed approach provides a much closer approximation to the actual data uncertainty than the standard method.

Correlated Attention in Transformers for Multivariate Time Series

Multivariate time series (MTS) analysis prevails in real-world applications such as finance, climate science and healthcare. The various self-attention mechanisms, the backbone of the state-of-the-art Transformer-based models, efficiently discover the temporal dependencies, yet cannot well capture the intricate cross-correlation between different features of MTS data, which inherently stems from complex dynamical systems in practice. To this end, we propose a novel correlated attention mechanism, which not only efficiently captures feature-wise dependencies, but can also be seamlessly integrated within the encoder blocks of existing well-known Transformers to gain efficiency improvement. In particular, correlated attention operates across feature channels to compute cross-covariance matrices between queries and keys with different lag values, and selectively aggregate representations at the sub-series level. This architecture facilitates automated discovery and representation learning of not only instantaneous but also lagged cross-correlations, while inherently capturing time series auto-correlation. When combined with prevalent Transformer baselines, correlated attention mechanism constitutes a better alternative for encoder-only architectures, which are suitable for a wide range of tasks including imputation, anomaly detection and classification. Extensive experiments on the aforementioned tasks consistently underscore the advantages of correlated attention mechanism in enhancing base Transformer models, and demonstrate our state-of-the-art results in imputation, anomaly detection and classification.

Effective Human-AI Teams via Learned Natural Language Rules and Onboarding

People are relying on AI agents to assist them with various tasks. The human must know when to rely on the agent, collaborate with the agent, or ignore its suggestions. In this work, we propose to learn rules, grounded in data regions and described in natural language, that illustrate how the human should collaborate with the AI. Our novel region discovery algorithm finds local regions in the data as neighborhoods in an embedding space where prior human behavior should be corrected. Each region is then described using a large language model in an iterative and contrastive procedure. We then teach these rules to the human via an onboarding stage. Through user studies on object detection and question-answering tasks, we show that our method can lead to more accurate human-AI teams. We also evaluate our region discovery and description algorithms separately.

Non-asymptotic System Identification for Linear Systems with Nonlinear Policies

This paper considers a single-trajectory system identification problem for linear systems under general nonlinear and/or time-varying policies with i.i.d. random excitation noises. The problem is motivated by safe learning-based control for constrained linear systems, where the safe policies during the learning process are usually nonlinear and time-varying for satisfying the state and input constraints. In this paper, we provide a non-asymptotic error bound for least square estimation when the data trajectory is generated by any nonlinear and/or time-varying policies as long as the generated state and action trajectories are bounded. This significantly generalizes the existing non-asymptotic guarantees for linear system identification, which usually consider i.i.d. random inputs or linear policies. Interestingly, our error bound is consistent with that for linear policies with respect to the dependence on the trajectory length, system dimensions, and excitation levels. Lastly, we demonstrate the applications of our results by safe learning with robust model predictive control and provide numerical analysis.

Reliable Gradient-free and Likelihood-free Prompt Tuning

Due to privacy or commercial constraints, large pre-trained language models (PLMs) are often offered as black-box APIs. Fine-tuning such models to downstream tasks is challenging because one can neither access the model's internal representations nor propagate gradients through it. This paper addresses these challenges by developing techniques for adapting PLMs with only API access. Building on recent work on soft prompt tuning, we develop methods to tune the soft prompts without requiring gradient computation. Further, we develop extensions that in addition to not requiring gradients also do not need to access any internal representation of the PLM beyond the input embeddings. Moreover, instead of learning a single prompt, our methods learn a distribution over prompts allowing us to quantify predictive uncertainty. Ours is the first work to consider uncertainty in prompts when only having API access to the PLM. Finally, through extensive experiments, we carefully vet the proposed methods and find them competitive with (and sometimes even improving on) gradient-based approaches with full access to the PLM.

Label-Free Concept Bottleneck Models

Concept bottleneck models (CBM) are a popular way of creating more interpretable neural networks by having hidden layer neurons correspond to human-understandable concepts. However, existing CBMs and their variants have two crucial limitations: first, they need to collect labeled data for each of the predefined concepts, which is time consuming and labor intensive; second, the accuracy of a CBM is often significantly lower than that of a standard neural network, especially on more complex datasets. This poor performance creates a barrier for adopting CBMs in practical real world applications. Motivated by these challenges, we propose Label-free CBM which is a novel framework to transform any neural network into an interpretable CBM without labeled concept data, while retaining a high accuracy. Our Label-free CBM has many advantages, it is: scalable - we present the first CBM scaled to ImageNet, efficient - creating a CBM takes only a few hours even for very large datasets, and automated - training it for a new dataset requires minimal human effort. Our code is available at https://github.com/Trustworthy-ML-Lab/Label-free-CBM.

Variance-reduced Clipping for Non-convex Optimization

Gradient clipping is a standard training technique used in deep learning applications such as large-scale language modeling to mitigate exploding gradients. Recent experimental studies have demonstrated a fairly special behavior in the smoothness of the training objective along its trajectory when trained with gradient clipping. That is, the smoothness grows with the gradient norm. This is in clear contrast to the well-established assumption in folklore non-convex optimization, a.k.a. $L$-smoothness, where the smoothness is assumed to be bounded by a constant $L$ globally. The recently introduced $(L_0,L_1)$-smoothness is a more relaxed notion that captures such behavior in non-convex optimization. In particular, it has been shown that under this relaxed smoothness assumption, SGD with clipping requires $O(\epsilon^{-4})$ stochastic gradient computations to find an $\epsilon$-stationary solution. In this paper, we employ a variance reduction technique, namely SPIDER, and demonstrate that for a carefully designed learning rate, this complexity is improved to $O(\epsilon^{-3})$ which is order-optimal. The corresponding learning rate comprises the clipping technique to mitigate the growing smoothness. Moreover, when the objective function is the average of $n$ components, we improve the existing $O(n\epsilon^{-2})$ bound on the stochastic gradient complexity to order-optimal $O(\sqrt{n} \epsilon^{-2} + n)$.