pwc-archive/papers-with-abstracts huggingface dataset:
Fair Classifiers that Abstain without Harm
Authors: Tongxin Yin, Jean-François Ton, Ruocheng Guo, Yuanshun Yao, Mingyan Liu, Yang Liu
Date: 2023-10-09 00:00:00
Tasks: Decision Making, Fairness

In critical applications, it is vital for classifiers to defer decision-making to humans. We propose a post-hoc method that makes existing classifiers selectively abstain from predicting certain samples. Our abstaining classifier is incentivized to maintain the original accuracy for each sub-population (i.e. no harm) while achieving a set of group fairness definitions to a user specified degree. To this end, we design an Integer Programming (IP) procedure that assigns abstention decisions for each training sample to satisfy a set of constraints. To generalize the abstaining decisions to test samples, we then train a surrogate model to learn the abstaining decisions based on the IP solutions in an end-to-end manner. We analyze the feasibility of the IP procedure to determine the possible abstention rate for different levels of unfairness tolerance and accuracy constraint for achieving no harm. To the best of our knowledge, this work is the first to identify the theoretical relationships between the constraint parameters and the required abstention rate. Our theoretical results are important since a high abstention rate is often infeasible in practice due to a lack of human resources. Our framework outperforms existing methods in terms of fairness disparity without sacrificing accuracy at similar abstention rates.
The Importance of Prompt Tuning for Automated Neuron Explanations
Authors: Justin Lee, Tuomas Oikarinen, Arjun Chatha, Keng-Chi Chang, Yilan Chen, Tsui-Wei Weng
Date: 2023-10-09 00:00:00
Tasks: Language Modeling, Language Modelling

Recent advances have greatly increased the capabilities of large language models (LLMs), but our understanding of the models and their safety has not progressed as fast. In this paper we aim to understand LLMs deeper by studying their individual neurons. We build upon previous work showing large language models such as GPT-4 can be useful in explaining what each neuron in a language model does. Specifically, we analyze the effect of the prompt used to generate explanations and show that reformatting the explanation prompt in a more natural way can significantly improve neuron explanation quality and greatly reduce computational cost. We demonstrate the effects of our new prompts in three different ways, incorporating both automated and human evaluations.
PAC-Bayesian Spectrally-Normalized Bounds for Adversarially Robust Generalization
Date: 2023-10-09 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Adversarial Robustness, Generalization Bounds

Deep neural networks (DNNs) are vulnerable to adversarial attacks. It is found empirically that adversarially robust generalization is crucial in establishing defense algorithms against adversarial attacks. Therefore, it is interesting to study the theoretical guarantee of robust generalization. This paper focuses on norm-based complexity, based on a PAC-Bayes approach (Neyshabur et al., 2017). The main challenge lies in extending the key ingredient, which is a weight perturbation bound in standard settings, to the robust settings. Existing attempts heavily rely on additional strong assumptions, leading to loose bounds. In this paper, we address this issue and provide a spectrally-normalized robust generalization bound for DNNs. Compared to existing bounds, our bound offers two significant advantages: Firstly, it does not depend on additional assumptions. Secondly, it is considerably tighter, aligning with the bounds of standard generalization. Therefore, our result provides a different perspective on understanding robust generalization: The mismatch terms between standard and robust generalization bounds shown in previous studies do not contribute to the poor robust generalization. Instead, these disparities solely due to mathematical issues. Finally, we extend the main result to adversarial robustness against general non-$\ell_p$ attacks and other neural network architectures.
DockGame: Cooperative Games for Multimeric Rigid Protein Docking
Authors: Vignesh Ram Somnath, Pier Giuseppe Sessa, Maria Rodriguez Martinez, Andreas Krause
Date: 2023-10-09 00:00:00
Tasks: Protein Design

Protein interactions and assembly formation are fundamental to most biological processes. Predicting the assembly structure from constituent proteins -- referred to as the protein docking task -- is thus a crucial step in protein design applications. Most traditional and deep learning methods for docking have focused mainly on binary docking, following either a search-based, regression-based, or generative modeling paradigm. In this paper, we focus on the less-studied multimeric (i.e., two or more proteins) docking problem. We introduce DockGame, a novel game-theoretic framework for docking -- we view protein docking as a cooperative game between proteins, where the final assembly structure(s) constitute stable equilibria w.r.t. the underlying game potential. Since we do not have access to the true potential, we consider two approaches - i) learning a surrogate game potential guided by physics-based energy functions and computing equilibria by simultaneous gradient updates, and ii) sampling from the Gibbs distribution of the true potential by learning a diffusion generative model over the action spaces (rotations and translations) of all proteins. Empirically, on the Docking Benchmark 5.5 (DB5.5) dataset, DockGame has much faster runtimes than traditional docking methods, can generate multiple plausible assembly structures, and achieves comparable performance to existing binary docking baselines, despite solving the harder task of coordinating multiple protein chains.
Mitigating Simplicity Bias in Deep Learning for Improved OOD Generalization and Robustness
Authors: Bhavya Vasudeva, Kameron Shahabi, Vatsal Sharan
Date: 2023-10-09 00:00:00
Tasks: Fairness

Neural networks (NNs) are known to exhibit simplicity bias where they tend to prefer learning 'simple' features over more 'complex' ones, even when the latter may be more informative. Simplicity bias can lead to the model making biased predictions which have poor out-of-distribution (OOD) generalization. To address this, we propose a framework that encourages the model to use a more diverse set of features to make predictions. We first train a simple model, and then regularize the conditional mutual information with respect to it to obtain the final model. We demonstrate the effectiveness of this framework in various problem settings and real-world applications, showing that it effectively addresses simplicity bias and leads to more features being used, enhances OOD generalization, and improves subgroup robustness and fairness. We complement these results with theoretical analyses of the effect of the regularization and its OOD generalization properties.
Provably Accelerating Ill-Conditioned Low-rank Estimation via Scaled Gradient Descent, Even with Overparameterization
Authors: Cong Ma, Xingyu Xu, Tian Tong, Yuejie Chi
Date: 2023-10-09 00:00:00
Tasks: Object

Many problems encountered in science and engineering can be formulated as estimating a low-rank object (e.g., matrices and tensors) from incomplete, and possibly corrupted, linear measurements. Through the lens of matrix and tensor factorization, one of the most popular approaches is to employ simple iterative algorithms such as gradient descent (GD) to recover the low-rank factors directly, which allow for small memory and computation footprints. However, the convergence rate of GD depends linearly, and sometimes even quadratically, on the condition number of the low-rank object, and therefore, GD slows down painstakingly when the problem is ill-conditioned. This chapter introduces a new algorithmic approach, dubbed scaled gradient descent (ScaledGD), that provably converges linearly at a constant rate independent of the condition number of the low-rank object, while maintaining the low per-iteration cost of gradient descent for a variety of tasks including sensing, robust principal component analysis and completion. In addition, ScaledGD continues to admit fast global convergence to the minimax-optimal solution, again almost independent of the condition number, from a small random initialization when the rank is over-specified in the presence of Gaussian noise. In total, ScaledGD highlights the power of appropriate preconditioning in accelerating nonconvex statistical estimation, where the iteration-varying preconditioners promote desirable invariance properties of the trajectory with respect to the symmetry in low-rank factorization without hurting generalization.
Manifold-augmented Eikonal Equations: Geodesic Distances and Flows on Differentiable Manifolds
Authors: Daniel Kelshaw, Luca Magri
Date: 2023-10-09 00:00:00

Manifolds discovered by machine learning models provide a compact representation of the underlying data. Geodesics on these manifolds define locally length-minimising curves and provide a notion of distance, which are key for reduced-order modelling, statistical inference, and interpolation. In this work, we propose a model-based parameterisation for distance fields and geodesic flows on manifolds, exploiting solutions of a manifold-augmented Eikonal equation. We demonstrate how the geometry of the manifold impacts the distance field, and exploit the geodesic flow to obtain globally length-minimising curves directly. This work opens opportunities for statistics and reduced-order modelling on differentiable manifolds.
Latent Diffusion Model for DNA Sequence Generation
Authors: Zehui Li, Yuhao Ni, Tim August B. Huygelen, Akashaditya Das, Guoxuan Xia, Guy-Bart Stan, Yiren Zhao
Date: 2023-10-09 00:00:00
Tasks: model, Text Generation

The harnessing of machine learning, especially deep generative models, has opened up promising avenues in the field of synthetic DNA sequence generation. Whilst Generative Adversarial Networks (GANs) have gained traction for this application, they often face issues such as limited sample diversity and mode collapse. On the other hand, Diffusion Models are a promising new class of generative models that are not burdened with these problems, enabling them to reach the state-of-the-art in domains such as image generation. In light of this, we propose a novel latent diffusion model, DiscDiff, tailored for discrete DNA sequence generation. By simply embedding discrete DNA sequences into a continuous latent space using an autoencoder, we are able to leverage the powerful generative abilities of continuous diffusion models for the generation of discrete data. Additionally, we introduce Fr\'echet Reconstruction Distance (FReD) as a new metric to measure the sample quality of DNA sequence generations. Our DiscDiff model demonstrates an ability to generate synthetic DNA sequences that align closely with real DNA in terms of Motif Distribution, Latent Embedding Distribution (FReD), and Chromatin Profiles. Additionally, we contribute a comprehensive cross-species dataset of 150K unique promoter-gene sequences from 15 species, enriching resources for future generative modelling in genomics. We will make our code public upon publication.
On the Correlation between Random Variables and their Principal Components
Authors: Zenon Gniazdowski
Date: 2023-10-09 00:00:00

The article attempts to find an algebraic formula describing the correlation coefficients between random variables and the principal components representing them. As a result of the analysis, starting from selected statistics relating to individual random variables, the equivalents of these statistics relating to a set of random variables were presented in the language of linear algebra, using the concepts of vector and matrix. This made it possible, in subsequent steps, to derive the expected formula. The formula found is identical to the formula used in Factor Analysis to calculate factor loadings. The discussion showed that it is possible to apply this formula to optimize the number of principal components in Principal Component Analysis, as well as to optimize the number of factors in Factor Analysis.
Theoretical Analysis of Robust Overfitting for Wide DNNs: An NTK Approach
Authors: Shaopeng Fu, Di Wang
Date: 2023-10-09 00:00:00

Adversarial training (AT) is a canonical method for enhancing the robustness of deep neural networks (DNNs). However, recent studies empirically demonstrated that it suffers from robust overfitting, i.e., a long time AT can be detrimental to the robustness of DNNs. This paper presents a theoretical explanation of robust overfitting for DNNs. Specifically, we non-trivially extend the neural tangent kernel (NTK) theory to AT and prove that an adversarially trained wide DNN can be well approximated by a linearized DNN. Moreover, for squared loss, closed-form AT dynamics for the linearized DNN can be derived, which reveals a new AT degeneration phenomenon: a long-term AT will result in a wide DNN degenerates to that obtained without AT and thus cause robust overfitting. Based on our theoretical results, we further design a method namely Adv-NTK, the first AT algorithm for infinite-width DNNs. Experiments on real-world datasets show that Adv-NTK can help infinite-width DNNs enhance comparable robustness to that of their finite-width counterparts, which in turn justifies our theoretical findings. The code is available at https://github.com/fshp971/adv-ntk.
BYOC: Personalized Few-Shot Classification with Co-Authored Class Descriptions
Authors: Arth Bohra, Govert Verkes, Artem Harutyunyan, Pascal Weinberger, Giovanni Campagna
Date: 2023-10-09 00:00:00
Tasks: Few-Shot Text Classification, text-classification, Text Classification

Text classification is a well-studied and versatile building block for many NLP applications. Yet, existing approaches require either large annotated corpora to train a model with or, when using large language models as a base, require carefully crafting the prompt as well as using a long context that can fit many examples. As a result, it is not possible for end-users to build classifiers for themselves. To address this issue, we propose a novel approach to few-shot text classification using an LLM. Rather than few-shot examples, the LLM is prompted with descriptions of the salient features of each class. These descriptions are coauthored by the user and the LLM interactively: while the user annotates each few-shot example, the LLM asks relevant questions that the user answers. Examples, questions, and answers are summarized to form the classification prompt. Our experiments show that our approach yields high accuracy classifiers, within 82% of the performance of models trained with significantly larger datasets while using only 1% of their training sets. Additionally, in a study with 30 participants, we show that end-users are able to build classifiers to suit their specific needs. The personalized classifiers show an average accuracy of 90%, which is 15% higher than the state-of-the-art approach.
Grokking as the Transition from Lazy to Rich Training Dynamics
Authors: Tanishq Kumar, Blake Bordelon, Samuel J. Gershman, Cengiz Pehlevan
Date: 2023-10-09 00:00:00

We propose that the grokking phenomenon, where the train loss of a neural network decreases much earlier than its test loss, can arise due to a neural network transitioning from lazy training dynamics to a rich, feature learning regime. To illustrate this mechanism, we study the simple setting of vanilla gradient descent on a polynomial regression problem with a two layer neural network which exhibits grokking without regularization in a way that cannot be explained by existing theories. We identify sufficient statistics for the test loss of such a network, and tracking these over training reveals that grokking arises in this setting when the network first attempts to fit a kernel regression solution with its initial features, followed by late-time feature learning where a generalizing solution is identified after train loss is already low. We find that the key determinants of grokking are the rate of feature learning -- which can be controlled precisely by parameters that scale the network output -- and the alignment of the initial features with the target function $y(x)$. We argue this delayed generalization arises when (1) the top eigenvectors of the initial neural tangent kernel and the task labels $y(x)$ are misaligned, but (2) the dataset size is large enough so that it is possible for the network to generalize eventually, but not so large that train loss perfectly tracks test loss at all epochs, and (3) the network begins training in the lazy regime so does not learn features immediately. We conclude with evidence that this transition from lazy (linear model) to rich training (feature learning) can control grokking in more general settings, like on MNIST, one-layer Transformers, and student-teacher networks.
Quantifying Uncertainty in Deep Learning Classification with Noise in Discrete Inputs for Risk-Based Decision Making
Authors: Maryam Kheirandish, Shengfan Zhang, Donald G. Catanzaro, Valeriu Crudu
Date: 2023-10-09 00:00:00
Tasks: Decision Making, Prediction, Uncertainty Quantification

The use of Deep Neural Network (DNN) models in risk-based decision-making has attracted extensive attention with broad applications in medical, finance, manufacturing, and quality control. To mitigate prediction-related risks in decision making, prediction confidence or uncertainty should be assessed alongside the overall performance of algorithms. Recent studies on Bayesian deep learning helps quantify prediction uncertainty arises from input noises and model parameters. However, the normality assumption of input noise in these models limits their applicability to problems involving categorical and discrete feature variables in tabular datasets. In this paper, we propose a mathematical framework to quantify prediction uncertainty for DNN models. The prediction uncertainty arises from errors in predictors that follow some known finite discrete distribution. We then conducted a case study using the framework to predict treatment outcome for tuberculosis patients during their course of treatment. The results demonstrate under a certain level of risk, we can identify risk-sensitive cases, which are prone to be misclassified due to error in predictors. Comparing to the Monte Carlo dropout method, our proposed framework is more aware of misclassification cases. Our proposed framework for uncertainty quantification in deep learning can support risk-based decision making in applications when discrete errors in predictors are present.
Transformers and Large Language Models for Chemistry and Drug Discovery
Authors: Andres M Bran, Philippe Schwaller
Date: 2023-10-09 00:00:00
Tasks: Drug Discovery, Language Modeling, Language Modelling, scientific discovery

Language modeling has seen impressive progress over the last years, mainly prompted by the invention of the Transformer architecture, sparking a revolution in many fields of machine learning, with breakthroughs in chemistry and biology. In this chapter, we explore how analogies between chemical and natural language have inspired the use of Transformers to tackle important bottlenecks in the drug discovery process, such as retrosynthetic planning and chemical space exploration. The revolution started with models able to perform particular tasks with a single type of data, like linearised molecular graphs, which then evolved to include other types of data, like spectra from analytical instruments, synthesis actions, and human language. A new trend leverages recent developments in large language models, giving rise to a wave of models capable of solving generic tasks in chemistry, all facilitated by the flexibility of natural language. As we continue to explore and harness these capabilities, we can look forward to a future where machine learning plays an even more integral role in accelerating scientific discovery.
Ito Diffusion Approximation of Universal Ito Chains for Sampling, Optimization and Boosting
Authors: Aleksei Ustimenko, Aleksandr Beznosikov
Date: 2023-10-09 00:00:00

In this work, we consider rather general and broad class of Markov chains, Ito chains, that look like Euler-Maryama discretization of some Stochastic Differential Equation. The chain we study is a unified framework for theoretical analysis. It comes with almost arbitrary isotropic and state-dependent noise instead of normal and state-independent one as in most related papers. Moreover, in our chain the drift and diffusion coefficient can be inexact in order to cover wide range of applications as Stochastic Gradient Langevin Dynamics, sampling, Stochastic Gradient Descent or Stochastic Gradient Boosting. We prove the bound in $W_{2}$-distance between the laws of our Ito chain and corresponding differential equation. These results improve or cover most of the known estimates. And for some particular cases, our analysis is the first.
Optimal Exploration is no harder than Thompson Sampling
Authors: Zhaoqi Li, Kevin Jamieson, Lalit Jain
Date: 2023-10-09 00:00:00
Tasks: Thompson Sampling

Given a set of arms $\mathcal{Z}\subset \mathbb{R}^d$ and an unknown parameter vector $\theta_\ast\in\mathbb{R}^d$, the pure exploration linear bandit problem aims to return $\arg\max_{z\in \mathcal{Z}} z^{\top}\theta_{\ast}$, with high probability through noisy measurements of $x^{\top}\theta_{\ast}$ with $x\in \mathcal{X}\subset \mathbb{R}^d$. Existing (asymptotically) optimal methods require either a) potentially costly projections for each arm $z\in \mathcal{Z}$ or b) explicitly maintaining a subset of $\mathcal{Z}$ under consideration at each time. This complexity is at odds with the popular and simple Thompson Sampling algorithm for regret minimization, which just requires access to a posterior sampling and argmax oracle, and does not need to enumerate $\mathcal{Z}$ at any point. Unfortunately, Thompson sampling is known to be sub-optimal for pure exploration. In this work, we pose a natural question: is there an algorithm that can explore optimally and only needs the same computational primitives as Thompson Sampling? We answer the question in the affirmative. We provide an algorithm that leverages only sampling and argmax oracles and achieves an exponential convergence rate, with the exponent being the optimal among all possible allocations asymptotically. In addition, we show that our algorithm can be easily implemented and performs as well empirically as existing asymptotically optimal methods.
Early Warning Prediction with Automatic Labeling in Epilepsy Patients
Authors: Peng Zhang, Ting Gao, Jin Guo, Jinqiao Duan, Sergey Nikolenko
Date: 2023-10-09 00:00:00
Tasks: EEG, Meta-Learning, Prediction

Early warning for epilepsy patients is crucial for their safety and well-being, in particular to prevent or minimize the severity of seizures. Through the patients' EEG data, we propose a meta learning framework to improve the prediction of early ictal signals. The proposed bi-level optimization framework can help automatically label noisy data at the early ictal stage, as well as optimize the training accuracy of the backbone model. To validate our approach, we conduct a series of experiments to predict seizure onset in various long-term windows, with LSTM and ResNet implemented as the baseline models. Our study demonstrates that not only the ictal prediction accuracy obtained by meta learning is significantly improved, but also the resulting model captures some intrinsic patterns of the noisy data that a single backbone model could not learn. As a result, the predicted probability generated by the meta network serves as a highly effective early warning indicator.