pwc-archive/papers-with-abstracts huggingface dataset:
When Scaling Meets LLM Finetuning: The Effect of Data, Model and Finetuning Method
Authors: Biao Zhang, Zhongtao Liu, Colin Cherry, Orhan Firat
Date: 2024-02-27 00:00:00
Tasks: Machine Translation

While large language models (LLMs) often adopt finetuning to unlock their capabilities for downstream applications, our understanding on the inductive biases (especially the scaling properties) of different finetuning methods is still limited. To fill this gap, we conduct systematic experiments studying whether and how different scaling factors, including LLM model size, pretraining data size, new finetuning parameter size and finetuning data size, affect the finetuning performance. We consider two types of finetuning -- full-model tuning (FMT) and parameter efficient tuning (PET, including prompt tuning and LoRA), and explore their scaling behaviors in the data-limited regime where the LLM model size substantially outweighs the finetuning data size. Based on two sets of pretrained bilingual LLMs from 1B to 16B and experiments on bilingual machine translation and multilingual summarization benchmarks, we find that 1) LLM finetuning follows a powerbased multiplicative joint scaling law between finetuning data size and each other scaling factor; 2) LLM finetuning benefits more from LLM model scaling than pretraining data scaling, and PET parameter scaling is generally ineffective; and 3) the optimal finetuning method is highly task- and finetuning data-dependent. We hope our findings could shed light on understanding, selecting and developing LLM finetuning methods.
Inpainting Computational Fluid Dynamics with Deep Learning
Authors: Dule Shu, Wilson Zhen, Zijie Li, Amir Barati Farimani
Date: 2024-02-27 00:00:00
Tasks: Deep Learning, Quantization

Fluid data completion is a research problem with high potential benefit for both experimental and computational fluid dynamics. An effective fluid data completion method reduces the required number of sensors in a fluid dynamics experiment, and allows a coarser and more adaptive mesh for a Computational Fluid Dynamics (CFD) simulation. However, the ill-posed nature of the fluid data completion problem makes it prohibitively difficult to obtain a theoretical solution and presents high numerical uncertainty and instability for a data-driven approach (e.g., a neural network model). To address these challenges, we leverage recent advancements in computer vision, employing the vector quantization technique to map both complete and incomplete fluid data spaces onto discrete-valued lower-dimensional representations via a two-stage learning procedure. We demonstrated the effectiveness of our approach on Kolmogorov flow data (Reynolds number: 1000) occluded by masks of different size and arrangement. Experimental results show that our proposed model consistently outperforms benchmark models under different occlusion settings in terms of point-wise reconstruction accuracy as well as turbulent energy spectrum and vorticity distribution.
Molecule Design by Latent Prompt Transformer
Authors: Deqian Kong, Yuhao Huang, Jianwen Xie, Edouardo Honig, Ming Xu, Shuanghong Xue, Pei Lin, Sanping Zhou, Sheng Zhong, Nanning Zheng, Ying Nian Wu
Date: 2024-02-27 00:00:00
Tasks: Property Prediction

This work explores the challenging problem of molecule design by framing it as a conditional generative modeling task, where target biological properties or desired chemical constraints serve as conditioning variables. We propose the Latent Prompt Transformer (LPT), a novel generative model comprising three components: (1) a latent vector with a learnable prior distribution modeled by a neural transformation of Gaussian white noise; (2) a molecule generation model based on a causal Transformer, which uses the latent vector as a prompt; and (3) a property prediction model that predicts a molecule's target properties and/or constraint values using the latent prompt. LPT can be learned by maximum likelihood estimation on molecule-property pairs. During property optimization, the latent prompt is inferred from target properties and constraints through posterior sampling and then used to guide the autoregressive molecule generation. After initial training on existing molecules and their properties, we adopt an online learning algorithm to progressively shift the model distribution towards regions that support desired target properties. Experiments demonstrate that LPT not only effectively discovers useful molecules across single-objective, multi-objective, and structure-constrained optimization tasks, but also exhibits strong sample efficiency.
DeepDRK: Deep Dependency Regularized Knockoff for Feature Selection
Authors: Hongyu Shen, Yici Yan, Zhizhen Zhao
Date: 2024-02-27 00:00:00
Tasks: feature selection

Model-X knockoff has garnered significant attention among various feature selection methods due to its guarantees for controlling the false discovery rate (FDR). Since its introduction in parametric design, knockoff techniques have evolved to handle arbitrary data distributions using deep learning-based generative models. However, we have observed limitations in the current implementations of the deep Model-X knockoff framework. Notably, the "swap property" that knockoffs require often faces challenges at the sample level, resulting in diminished selection power. To address these issues, we develop "Deep Dependency Regularized Knockoff (DeepDRK)," a distribution-free deep learning method that effectively balances FDR and power. In DeepDRK, we introduce a novel formulation of the knockoff model as a learning problem under multi-source adversarial attacks. By employing an innovative perturbation technique, we achieve lower FDR and higher power. Our model outperforms existing benchmarks across synthetic, semi-synthetic, and real-world datasets, particularly when sample sizes are small and data distributions are non-Gaussian.
Generative Learning for Forecasting the Dynamics of Complex Systems
Authors: Han Gao, Sebastian Kaltenbach, Petros Koumoutsakos
Date: 2024-02-27 00:00:00

We introduce generative models for accelerating simulations of complex systems through learning and evolving their effective dynamics. In the proposed Generative Learning of Effective Dynamics (G-LED), instances of high dimensional data are down sampled to a lower dimensional manifold that is evolved through an auto-regressive attention mechanism. In turn, Bayesian diffusion models, that map this low-dimensional manifold onto its corresponding high-dimensional space, capture the statistics of the system dynamics. We demonstrate the capabilities and drawbacks of G-LED in simulations of several benchmark systems, including the Kuramoto-Sivashinsky (KS) equation, two-dimensional high Reynolds number flow over a backward-facing step, and simulations of three-dimensional turbulent channel flow. The results demonstrate that generative learning offers new frontiers for the accurate forecasting of the statistical properties of complex systems at a reduced computational cost.
Actions Speak Louder than Words: Trillion-Parameter Sequential Transducers for Generative Recommendations
Authors: Jiaqi Zhai, Lucy Liao, Xing Liu, Yueming Wang, Rui Li, Xuan Cao, Leon Gao, Zhaojie Gong, Fangda Gu, Michael He, Yinghai Lu, Yu Shi
Date: 2024-02-27 00:00:00
Tasks: Recommendation Systems

Large-scale recommendation systems are characterized by their reliance on high cardinality, heterogeneous features and the need to handle tens of billions of user actions on a daily basis. Despite being trained on huge volume of data with thousands of features, most Deep Learning Recommendation Models (DLRMs) in industry fail to scale with compute. Inspired by success achieved by Transformers in language and vision domains, we revisit fundamental design choices in recommendation systems. We reformulate recommendation problems as sequential transduction tasks within a generative modeling framework ("Generative Recommenders"), and propose a new architecture, HSTU, designed for high cardinality, non-stationary streaming recommendation data. HSTU outperforms baselines over synthetic and public datasets by up to 65.8% in NDCG, and is 5.3x to 15.2x faster than FlashAttention2-based Transformers on 8192 length sequences. HSTU-based Generative Recommenders, with 1.5 trillion parameters, improve metrics in online A/B tests by 12.4% and have been deployed on multiple surfaces of a large internet platform with billions of users. More importantly, the model quality of Generative Recommenders empirically scales as a power-law of training compute across three orders of magnitude, up to GPT-3/LLaMa-2 scale, which reduces carbon footprint needed for future model developments, and further paves the way for the first foundational models in recommendations.
Time series generation for option pricing on quantum computers using tensor network
Authors: Nozomu Kobayashi, Yoshiyuki Suimon, Koichi Miyamoto
Date: 2024-02-27 00:00:00
Tasks: Time Series, Time Series Generation

Finance, especially option pricing, is a promising industrial field that might benefit from quantum computing. While quantum algorithms for option pricing have been proposed, it is desired to devise more efficient implementations of costly operations in the algorithms, one of which is preparing a quantum state that encodes a probability distribution of the underlying asset price. In particular, in pricing a path-dependent option, we need to generate a state encoding a joint distribution of the underlying asset price at multiple time points, which is more demanding. To address these issues, we propose a novel approach using Matrix Product State (MPS) as a generative model for time series generation. To validate our approach, taking the Heston model as a target, we conduct numerical experiments to generate time series in the model. Our findings demonstrate the capability of the MPS model to generate paths in the Heston model, highlighting its potential for path-dependent option pricing on quantum computers.
Energy-Efficient Scheduling with Predictions
Authors: Eric Balkanski, Noemie Perivier, Clifford Stein, Hao-Ting Wei
Date: 2024-02-27 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Prediction, Scheduling

An important goal of modern scheduling systems is to efficiently manage power usage. In energy-efficient scheduling, the operating system controls the speed at which a machine is processing jobs with the dual objective of minimizing energy consumption and optimizing the quality of service cost of the resulting schedule. Since machine-learned predictions about future requests can often be learned from historical data, a recent line of work on learning-augmented algorithms aims to achieve improved performance guarantees by leveraging predictions. In particular, for energy-efficient scheduling, Bamas et. al. [BamasMRS20] and Antoniadis et. al. [antoniadis2021novel] designed algorithms with predictions for the energy minimization with deadlines problem and achieved an improved competitive ratio when the prediction error is small while also maintaining worst-case bounds even when the prediction error is arbitrarily large. In this paper, we consider a general setting for energy-efficient scheduling and provide a flexible learning-augmented algorithmic framework that takes as input an offline and an online algorithm for the desired energy-efficient scheduling problem. We show that, when the prediction error is small, this framework gives improved competitive ratios for many different energy-efficient scheduling problems, including energy minimization with deadlines, while also maintaining a bounded competitive ratio regardless of the prediction error. Finally, we empirically demonstrate that this framework achieves an improved performance on real and synthetic datasets.
Predicting O-GlcNAcylation Sites in Mammalian Proteins with Transformers and RNNs Trained with a New Loss Function
Authors: Pedro Seber
Date: 2024-02-27 00:00:00

Glycosylation, a protein modification, has multiple essential functional and structural roles. O-GlcNAcylation, a subtype of glycosylation, has the potential to be an important target for therapeutics, but methods to reliably predict O-GlcNAcylation sites had not been available until 2023; a 2021 review correctly noted that published models were insufficient and failed to generalize. Moreover, many are no longer usable. In 2023, a considerably better RNN model with an F$_1$ score of 36.17% and an MCC of 34.57% on a large dataset was published. This article first sought to improve these metrics using transformer encoders. While transformers displayed high performance on this dataset, their performance was inferior to that of the previously published RNN. We then created a new loss function, which we call the weighted focal differentiable MCC, to improve the performance of classification models. RNN models trained with this new function display superior performance to models trained using the weighted cross-entropy loss; this new function can also be used to fine-tune trained models. A two-cell RNN trained with this loss achieves state-of-the-art performance in O-GlcNAcylation site prediction with an F$_1$ score of 38.88% and an MCC of 38.20% on that large dataset.
LCEN: A Novel Feature Selection Algorithm for Nonlinear, Interpretable Machine Learning Models
Authors: Pedro Seber, Richard D. Braatz
Date: 2024-02-27 00:00:00
Tasks: feature selection, Interpretable Machine Learning

Interpretable architectures can have advantages over black-box architectures, and interpretability is essential for the application of machine learning in critical settings, such as aviation or medicine. However, the simplest, most commonly used interpretable architectures, such as LASSO or elastic net (EN), are limited to linear predictions and have poor feature selection capabilities. In this work, we introduce the LASSO-Clip-EN (LCEN) algorithm for the creation of nonlinear, interpretable machine learning models. LCEN is tested on a wide variety of artificial and empirical datasets, frequently creating more accurate, sparser models than other architectures, including those for building sparse, nonlinear models. LCEN is robust against many issues typically present in datasets and modeling, including noise, multicollinearity, data scarcity, and hyperparameter variance. LCEN is also able to rediscover multiple physical laws from empirical data and, for processes with no known physical laws, LCEN achieves better results than many other dense and sparse methods -- including using 10.8-fold fewer features than dense methods and 8.1-fold fewer features than EN on one dataset, and is comparable to or better than ANNs on multiple datasets.
Sinkhorn Distance Minimization for Knowledge Distillation
Authors: Xiao Cui, Yulei Qin, Yuting Gao, Enwei Zhang, Zihan Xu, Tong Wu, Ke Li, Xing Sun, Wengang Zhou, Houqiang Li
Date: 2024-02-27 00:00:00
Tasks: Decoder, Knowledge Distillation

Knowledge distillation (KD) has been widely adopted to compress large language models (LLMs). Existing KD methods investigate various divergence measures including the Kullback-Leibler (KL), reverse Kullback-Leibler (RKL), and Jensen-Shannon (JS) divergences. However, due to limitations inherent in their assumptions and definitions, these measures fail to deliver effective supervision when few distribution overlap exists between the teacher and the student. In this paper, we show that the aforementioned KL, RKL, and JS divergences respectively suffer from issues of mode-averaging, mode-collapsing, and mode-underestimation, which deteriorates logits-based KD for diverse NLP tasks. We propose the Sinkhorn Knowledge Distillation (SinKD) that exploits the Sinkhorn distance to ensure a nuanced and precise assessment of the disparity between teacher and student distributions. Besides, profit by properties of the Sinkhorn metric, we can get rid of sample-wise KD that restricts the perception of divergence in each teacher-student sample pair. Instead, we propose a batch-wise reformulation to capture geometric intricacies of distributions across samples in the high-dimensional space. Comprehensive evaluation on GLUE and SuperGLUE, in terms of comparability, validity, and generalizability, highlights our superiority over state-of-the-art methods on all kinds of LLMs with encoder-only, encoder-decoder, and decoder-only architectures.
Repeated Contracting with Multiple Non-Myopic Agents: Policy Regret and Limited Liability
Authors: Natalie Collina, Varun Gupta, Aaron Roth
Date: 2024-02-27 00:00:00
Tasks: counterfactual

We study a repeated contracting setting in which a Principal adaptively chooses amongst $k$ Agents at each of $T$ rounds. The Agents are non-myopic, and so a mechanism for the Principal induces a $T$-round extensive form game amongst the Agents. We give several results aimed at understanding an under-explored aspect of contract theory -- the game induced when choosing an Agent to contract with. First, we show that this game admits a pure-strategy \emph{non-responsive} equilibrium amongst the Agents -- informally an equilibrium in which the Agent's actions depend on the history of realized states of nature, but not on the history of each other's actions, and so avoids the complexities of collusion and threats. Next, we show that if the Principal selects Agents using a \emph{monotone} bandit algorithm, then for any concave contract, in any such equilibrium, the Principal obtains no regret to contracting with the best Agent in hindsight -- not just given their realized actions, but also to the counterfactual world in which they had offered a guaranteed $T$-round contract to the best Agent in hindsight, which would have induced a different sequence of actions. Finally, we show that if the Principal selects Agents using a monotone bandit algorithm which guarantees no swap-regret, then the Principal can additionally offer only limited liability contracts (in which the Agent never needs to pay the Principal) while getting no-regret to the counterfactual world in which she offered a linear contract to the best Agent in hindsight -- despite the fact that linear contracts are not limited liability. We instantiate this theorem by demonstrating the existence of a monotone no swap-regret bandit algorithm, which to our knowledge has not previously appeared in the literature.
Achievable Fairness on Your Data With Utility Guarantees
Authors: Muhammad Faaiz Taufiq, Jean-Francois Ton, Yang Liu
Date: 2024-02-27 00:00:00
Tasks: Fairness

In machine learning fairness, training models that minimize disparity across different sensitive groups often leads to diminished accuracy, a phenomenon known as the fairness-accuracy trade-off. The severity of this trade-off inherently depends on dataset characteristics such as dataset imbalances or biases and therefore, using a uniform fairness requirement across diverse datasets remains questionable. To address this, we present a computationally efficient approach to approximate the fairness-accuracy trade-off curve tailored to individual datasets, backed by rigorous statistical guarantees. By utilizing the You-Only-Train-Once (YOTO) framework, our approach mitigates the computational burden of having to train multiple models when approximating the trade-off curve. Crucially, we introduce a novel methodology for quantifying uncertainty in our estimates, thereby providing practitioners with a robust framework for auditing model fairness while avoiding false conclusions due to estimation errors. Our experiments spanning tabular (e.g., Adult), image (CelebA), and language (Jigsaw) datasets underscore that our approach not only reliably quantifies the optimum achievable trade-offs across various data modalities but also helps detect suboptimality in SOTA fairness methods.
Adversarial Perturbations of Physical Signals
Authors: Robert L. Bassett, Austin Van Dellen, Anthony P. Austin
Date: 2024-02-27 00:00:00

We investigate the vulnerability of computer-vision-based signal classifiers to adversarial perturbations of their inputs, where the signals and perturbations are subject to physical constraints. We consider a scenario in which a source and interferer emit signals that propagate as waves to a detector, which attempts to classify the source by analyzing the spectrogram of the signal it receives using a pre-trained neural network. By solving PDE-constrained optimization problems, we construct interfering signals that cause the detector to misclassify the source even though the perturbations to the spectrogram of the received signal are nearly imperceptible. Though such problems can have millions of decision variables, we introduce methods to solve them efficiently. Our experiments demonstrate that one can compute effective and physically realizable adversarial perturbations for a variety of machine learning models under various physical conditions.
Learnability of high-dimensional targets by two-parameter models and gradient flow
Authors: Dmitry Yarotsky
Date: 2024-02-26 00:00:00

We explore the theoretical possibility of learning $d$-dimensional targets with $W$-parameter models by gradient flow (GF) when $W<d$. Our main result shows that if the targets are described by a particular $d$-dimensional probability distribution, then there exist models with as few as two parameters that can learn the targets with arbitrarily high success probability. On the other hand, we show that for $W<d$ there is necessarily a large subset of GF-non-learnable targets. In particular, the set of learnable targets is not dense in $\mathbb R^d$, and any subset of $\mathbb R^d$ homeomorphic to the $W$-dimensional sphere contains non-learnable targets. Finally, we observe that the model in our main theorem on almost guaranteed two-parameter learning is constructed using a hierarchical procedure and as a result is not expressible by a single elementary function. We show that this limitation is essential in the sense that most models written in terms of elementary functions cannot achieve the learnability demonstrated in this theorem.
A Multi-Fidelity Methodology for Reduced Order Models with High-Dimensional Inputs
Authors: Bilal Mufti, Christian Perron, Dimitri N. Mavris
Date: 2024-02-26 00:00:00
Tasks: Dimensionality Reduction

In the early stages of aerospace design, reduced order models (ROMs) are crucial for minimizing computational costs associated with using physics-rich field information in many-query scenarios requiring multiple evaluations. The intricacy of aerospace design demands the use of high-dimensional design spaces to capture detailed features and design variability accurately. However, these spaces introduce significant challenges, including the curse of dimensionality, which stems from both high-dimensional inputs and outputs necessitating substantial training data and computational effort. To address these complexities, this study introduces a novel multi-fidelity, parametric, and non-intrusive ROM framework designed for high-dimensional contexts. It integrates machine learning techniques for manifold alignment and dimension reduction employing Proper Orthogonal Decomposition (POD) and Model-based Active Subspace with multi-fidelity regression for ROM construction. Our approach is validated through two test cases: the 2D RAE~2822 airfoil and the 3D NASA CRM wing, assessing combinations of various fidelity levels, training data ratios, and sample sizes. Compared to the single-fidelity PCAS method, our multi-fidelity solution offers improved cost-accuracy benefits and achieves better predictive accuracy with reduced computational demands. Moreover, our methodology outperforms the manifold-aligned ROM (MA-ROM) method by 50% in handling scenarios with large input dimensions, underscoring its efficacy in addressing the complex challenges of aerospace design.