pwc-archive/papers-with-abstracts huggingface dataset:
Automated Molecular Concept Generation and Labeling with Large Language Models
Authors: Zimin Zhang, Qianli Wu, Botao Xia, Fang Sun, Ziniu Hu, Yizhou Sun, Shichang Zhang
Date: 2024-06-13 00:00:00
Tasks: In-Context Learning

Artificial intelligence (AI) is transforming scientific research, with explainable AI methods like concept-based models (CMs) showing promise for new discoveries. However, in molecular science, CMs are less common than black-box models like Graph Neural Networks (GNNs), due to their need for predefined concepts and manual labeling. This paper introduces the Automated Molecular Concept (AutoMolCo) framework, which leverages Large Language Models (LLMs) to automatically generate and label predictive molecular concepts. Through iterative concept refinement, AutoMolCo enables simple linear models to outperform GNNs and LLM in-context learning on several benchmarks. The framework operates without human knowledge input, overcoming limitations of existing CMs while maintaining explainability and allowing easy intervention. Experiments on MoleculeNet and High-Throughput Experimentation (HTE) datasets demonstrate that AutoMolCo-induced explainable CMs are beneficial for molecular science research.
Cross-Modality Program Representation Learning for Electronic Design Automation with High-Level Synthesis
Authors: Zongyue Qin, Yunsheng Bai, Atefeh Sohrabizadeh, Zijian Ding, Ziniu Hu, Yizhou Sun, Jason Cong
Date: 2024-06-13 00:00:00
Tasks: Autonomous Driving, High-Level Synthesis, Representation Learning

In recent years, domain-specific accelerators (DSAs) have gained popularity for applications such as deep learning and autonomous driving. To facilitate DSA designs, programmers use high-level synthesis (HLS) to compile a high-level description written in C/C++ into a design with low-level hardware description languages that eventually synthesize DSAs on circuits. However, creating a high-quality HLS design still demands significant domain knowledge, particularly in microarchitecture decisions expressed as \textit{pragmas}. Thus, it is desirable to automate such decisions with the help of machine learning for predicting the quality of HLS designs, requiring a deeper understanding of the program that consists of original code and pragmas. Naturally, these programs can be considered as sequence data. In addition, these programs can be compiled and converted into a control data flow graph (CDFG). But existing works either fail to leverage both modalities or combine the two in shallow or coarse ways. We propose ProgSG, a model that allows interaction between the source code sequence modality and the graph modality in a deep and fine-grained way. To alleviate the scarcity of labeled designs, a pre-training method is proposed based on a suite of compiler's data flow analysis tasks. Experimental results show that ProgSG reduces the RMSE of design performance predictions by up to $22\%$, and identifies designs with an average of $1.10\times$ and $1.26\times$ (up to $8.17\times$ and $13.31\times$) performance improvement in design space exploration (DSE) task compared to HARP and AutoDSE, respectively.
On Value Iteration Convergence in Connected MDPs
Authors: Arsenii Mustafin, Alex Olshevsky, Ioannis Ch. Paschalidis
Date: 2024-06-13 00:00:00

This paper establishes that an MDP with a unique optimal policy and ergodic associated transition matrix ensures the convergence of various versions of the Value Iteration algorithm at a geometric rate that exceeds the discount factor {\gamma} for both discounted and average-reward criteria.
A Review of 315 Benchmark and Test Functions for Machine Learning Optimization Algorithms and Metaheuristics with Mathematical and Visual Descriptions
Authors: M. Z. Naser, Mohammad Khaled al-Bashiti, Arash Teymori Gharah Tapeh, Armin Dadras Eslamlou, Ahmed Naser, Venkatesh Kodur, Rami Hawileeh, Jamal Abdalla, Nima Khodadadi, Amir H. Gandomi
Date: 2024-06-13 00:00:00
Tasks: Benchmarking

In the rapidly evolving optimization and metaheuristics domains, the efficacy of algorithms is crucially determined by the benchmark (test) functions. While several functions have been developed and derived over the past decades, little information is available on the mathematical and visual description, range of suitability, and applications of many such functions. To bridge this knowledge gap, this review provides an exhaustive survey of more than 300 benchmark functions used in the evaluation of optimization and metaheuristics algorithms. This review first catalogs benchmark and test functions based on their characteristics, complexity, properties, visuals, and domain implications to offer a wide view that aids in selecting appropriate benchmarks for various algorithmic challenges. This review also lists the 25 most commonly used functions in the open literature and proposes two new, highly dimensional, dynamic and challenging functions that could be used for testing new algorithms. Finally, this review identifies gaps in current benchmarking practices and suggests directions for future research.
Online Bandit Learning with Offline Preference Data for Improved RLHF
Authors: Akhil Agnihotri, Rahul Jain, Deepak Ramachandran, Zheng Wen
Date: 2024-06-13 00:00:00
Tasks: Active Learning

Reinforcement Learning with Human Feedback (RLHF) is at the core of fine-tuning methods for generative AI models for language and images. Such feedback is often sought as rank or preference feedback from human raters, as opposed to eliciting scores since the latter tends to be noisy. On the other hand, RL theory and algorithms predominantly assume that a reward feedback is available. In particular, approaches for online learning that can be helpful in adaptive data collection via active learning cannot incorporate offline preference data. In this paper, we adopt a finite-armed linear bandit model as a prototypical model of online learning. We consider an offline preference dataset to be available generated by an expert of unknown 'competence'. We propose warmPref-PS, a posterior sampling algorithm for online learning that can be warm-started with an offline dataset with noisy preference feedback. We show that by modeling the 'competence' of the expert that generated it, we are able to use such a dataset most effectively. We support our claims with novel theoretical analysis of its Bayesian regret, as well as, extensive empirical evaluation of an approximate loss function that optimizes for infinitely many arms, and performs substantially better than baselines.
Causal Post-Processing of Predictive Models
Authors: Carlos Fernández-Loría, Yanfang Hou, Foster Provost, Jennifer Hill
Date: 2024-06-13 00:00:00
Tasks: Causal Inference, Decision Making

Decision makers across various domains rely on predictive models to guide individual-level intervention decisions. However, these models are typically trained to predict outcomes rather than causal effects, leading to misalignments when they are used for causal decision making. Experimental data to train effective causal effect models often is limited. To address this issue, we propose causal post-processing (CPP), a family of techniques for refining predictive scores to better align with causal effects using limited experimental data. Rather than training separate causal models for each intervention, causal post-processing can adapt existing predictive scores to support different decision-making requirements, such as estimating effect sizes, ranking individuals by expected effects, or classifying individuals based on an intervention threshold. We introduce three main CPP approaches -- monotonic post-processing, correction post-processing, and model-based post-processing -- each balancing statistical efficiency and flexibility differently. Through simulations and an empirical application in advertising, we demonstrate that causal post-processing improves intervention decisions, particularly in settings where experimental data is expensive or difficult to obtain at scale. Our findings highlight the advantages of integrating non-causal predictive models with experimental data, rather than treating them as competing alternatives, which provides a scalable and data-efficient approach to causal inference for decision making.
e-COP : Episodic Constrained Optimization of Policies
Authors: Akhil Agnihotri, Rahul Jain, Deepak Ramachandran, Sahil Singla
Date: 2024-06-13 00:00:00
Tasks: LEMMA, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

In this paper, we present the $\texttt{e-COP}$ algorithm, the first policy optimization algorithm for constrained Reinforcement Learning (RL) in episodic (finite horizon) settings. Such formulations are applicable when there are separate sets of optimization criteria and constraints on a system's behavior. We approach this problem by first establishing a policy difference lemma for the episodic setting, which provides the theoretical foundation for the algorithm. Then, we propose to combine a set of established and novel solution ideas to yield the $\texttt{e-COP}$ algorithm that is easy to implement and numerically stable, and provide a theoretical guarantee on optimality under certain scaling assumptions. Through extensive empirical analysis using benchmarks in the Safety Gym suite, we show that our algorithm has similar or better performance than SoTA (non-episodic) algorithms adapted for the episodic setting. The scalability of the algorithm opens the door to its application in safety-constrained Reinforcement Learning from Human Feedback for Large Language or Diffusion Models.
Label Noise Robustness for Domain-Agnostic Fair Corrections via Nearest Neighbors Label Spreading
Authors: Nathan Stromberg, Rohan Ayyagari, Sanmi Koyejo, Richard Nock, Lalitha Sankar
Date: 2024-06-13 00:00:00
Tasks: Fairness

Last-layer retraining methods have emerged as an efficient framework for correcting existing base models. Within this framework, several methods have been proposed to deal with correcting models for subgroup fairness with and without group membership information. Importantly, prior work has demonstrated that many methods are susceptible to noisy labels. To this end, we propose a drop-in correction for label noise in last-layer retraining, and demonstrate that it achieves state-of-the-art worst-group accuracy for a broad range of symmetric label noise and across a wide variety of datasets exhibiting spurious correlations. Our proposed approach uses label spreading on a latent nearest neighbors graph and has minimal computational overhead compared to existing methods.
Decoding the Diversity: A Review of the Indic AI Research Landscape
Authors: Sankalp KJ, Vinija Jain, Sreyoshi Bhaduri, Tamoghna Roy, Aman Chadha
Date: 2024-06-13 00:00:00
Tasks: Benchmarking, Diversity, Language Modelling, Large Language Model

This review paper provides a comprehensive overview of large language model (LLM) research directions within Indic languages. Indic languages are those spoken in the Indian subcontinent, including India, Pakistan, Bangladesh, Sri Lanka, Nepal, and Bhutan, among others. These languages have a rich cultural and linguistic heritage and are spoken by over 1.5 billion people worldwide. With the tremendous market potential and growing demand for natural language processing (NLP) based applications in diverse languages, generative applications for Indic languages pose unique challenges and opportunities for research. Our paper deep dives into the recent advancements in Indic generative modeling, contributing with a taxonomy of research directions, tabulating 84 recent publications. Research directions surveyed in this paper include LLM development, fine-tuning existing LLMs, development of corpora, benchmarking and evaluation, as well as publications around specific techniques, tools, and applications. We found that researchers across the publications emphasize the challenges associated with limited data availability, lack of standardization, and the peculiar linguistic complexities of Indic languages. This work aims to serve as a valuable resource for researchers and practitioners working in the field of NLP, particularly those focused on Indic languages, and contributes to the development of more accurate and efficient LLM applications for these languages.
$S^3$ -- Semantic Signal Separation
Authors: Márton Kardos, Jan Kostkan, Arnault-Quentin Vermillet, Kristoffer Nielbo, Kenneth Enevoldsen, Roberta Rocca
Date: 2024-06-13 00:00:00
Tasks: blind source separation, Topic Models

Topic models are useful tools for discovering latent semantic structures in large textual corpora. Recent efforts have been oriented at incorporating contextual representations in topic modeling and have been shown to outperform classical topic models. These approaches are typically slow, volatile, and require heavy preprocessing for optimal results. We present Semantic Signal Separation ($S^3$), a theory-driven topic modeling approach in neural embedding spaces. $S^3$ conceptualizes topics as independent axes of semantic space and uncovers these by decomposing contextualized document embeddings using Independent Component Analysis. Our approach provides diverse and highly coherent topics, requires no preprocessing, and is demonstrated to be the fastest contextual topic model, being, on average, 4.5x faster than the runner-up BERTopic. We offer an implementation of $S^3$, and all contextual baselines, in the Turftopic Python package.
Embedding machine-learnt sub-grid variability improves climate model biases
Authors: Daniel Giles, James Briant, Cyril J. Morcrette, Serge Guillas
Date: 2024-06-13 00:00:00
Tasks: 4k

The under-representation of cloud formation is a long-standing bias associated with climate simulations. Parameterisation schemes are required to capture cloud processes within current climate models but have known biases. We overcome these biases by embedding a Multi-Output Gaussian Process (MOGP) trained on high resolution Unified Model simulations to represent the variability of temperature and specific humidity within a climate model. A trained MOGP model is coupled in-situ with a simplified Atmospheric General Circulation Model named SPEEDY. The temperature and specific humidity profiles of SPEEDY are perturbed at fixed intervals according to the variability predicted from the MOGP. Ten-year predictions are generated for both control and ML-hybrid models. The hybrid model reduces the global precipitation bias by 18\% and over the tropics by 22\%. To further understand the drivers of these improvements, physical quantities of interest are explored, such as the distribution of lifted index values and the alteration of the Hadley cell. The control and hybrid set-ups are also run in a plus 4K sea-surface temperature experiment to explore the effects of the approach on patterns relating to cloud cover and precipitation in a warmed climate setting.
Urdu Dependency Parsing and Treebank Development: A Syntactic and Morphological Perspective
Authors: Nudrat Habib
Date: 2024-06-13 00:00:00
Tasks: Articles, Dependency Parsing, POS, Sentence

Parsing is the process of analyzing a sentence's syntactic structure by breaking it down into its grammatical components. and is critical for various linguistic applications. Urdu is a low-resource, free word-order language and exhibits complex morphology. Literature suggests that dependency parsing is well-suited for such languages. Our approach begins with a basic feature model encompassing word location, head word identification, and dependency relations, followed by a more advanced model integrating part-of-speech (POS) tags and morphological attributes (e.g., suffixes, gender). We manually annotated a corpus of news articles of varying complexity. Using Maltparser and the NivreEager algorithm, we achieved a best-labeled accuracy (LA) of 70% and an unlabeled attachment score (UAS) of 84%, demonstrating the feasibility of dependency parsing for Urdu.
Between Randomness and Arbitrariness: Some Lessons for Reliable Machine Learning at Scale
Authors: A. Feder Cooper
Date: 2024-06-13 00:00:00
Tasks: Memorization, Uncertainty Quantification

To develop rigorous knowledge about ML models -- and the systems in which they are embedded -- we need reliable measurements. But reliable measurement is fundamentally challenging, and touches on issues of reproducibility, scalability, uncertainty quantification, epistemology, and more. This dissertation addresses criteria needed to take reliability seriously: both criteria for designing meaningful metrics, and for methodologies that ensure that we can dependably and efficiently measure these metrics at scale and in practice. In doing so, this dissertation articulates a research vision for a new field of scholarship at the intersection of machine learning, law, and policy. Within this frame, we cover topics that fit under three different themes: (1) quantifying and mitigating sources of arbitrariness in ML, (2) taming randomness in uncertainty estimation and optimization algorithms, in order to achieve scalability without sacrificing reliability, and (3) providing methods for evaluating generative-AI systems, with specific focuses on quantifying memorization in language models and training latent diffusion models on open-licensed data. By making contributions in these three themes, this dissertation serves as an empirical proof by example that research on reliable measurement for machine learning is intimately and inescapably bound up with research in law and policy. These different disciplines pose similar research questions about reliable measurement in machine learning. They are, in fact, two complementary sides of the same research vision, which, broadly construed, aims to construct machine-learning systems that cohere with broader societal values.
FLea: Addressing Data Scarcity and Label Skew in Federated Learning via Privacy-preserving Feature Augmentation
Authors: Tong Xia, Abhirup Ghosh, Xinchi Qiu, Cecilia Mascolo
Date: 2024-06-13 00:00:00
Tasks: Federated Learning, Privacy Preserving

Federated Learning (FL) enables model development by leveraging data distributed across numerous edge devices without transferring local data to a central server. However, existing FL methods still face challenges when dealing with scarce and label-skewed data across devices, resulting in local model overfitting and drift, consequently hindering the performance of the global model. In response to these challenges, we propose a pioneering framework called FLea, incorporating the following key components: i) A global feature buffer that stores activation-target pairs shared from multiple clients to support local training. This design mitigates local model drift caused by the absence of certain classes; ii) A feature augmentation approach based on local and global activation mix-ups for local training. This strategy enlarges the training samples, thereby reducing the risk of local overfitting; iii) An obfuscation method to minimize the correlation between intermediate activations and the source data, enhancing the privacy of shared features. To verify the superiority of FLea, we conduct extensive experiments using a wide range of data modalities, simulating different levels of local data scarcity and label skew. The results demonstrate that FLea consistently outperforms state-of-the-art FL counterparts (among 13 of the experimented 18 settings, the improvement is over 5% while concurrently mitigating the privacy vulnerabilities associated with shared features. Code is available at https://github.com/XTxiatong/FLea.git.
CircuitVAE: Efficient and Scalable Latent Circuit Optimization
Authors: Jialin Song, Aidan Swope, Robert Kirby, Rajarshi Roy, Saad Godil, Jonathan Raiman, Bryan Catanzaro
Date: 2024-06-13 00:00:00

Automatically designing fast and space-efficient digital circuits is challenging because circuits are discrete, must exactly implement the desired logic, and are costly to simulate. We address these challenges with CircuitVAE, a search algorithm that embeds computation graphs in a continuous space and optimizes a learned surrogate of physical simulation by gradient descent. By carefully controlling overfitting of the simulation surrogate and ensuring diverse exploration, our algorithm is highly sample-efficient, yet gracefully scales to large problem instances and high sample budgets. We test CircuitVAE by designing binary adders across a large range of sizes, IO timing constraints, and sample budgets. Our method excels at designing large circuits, where other algorithms struggle: compared to reinforcement learning and genetic algorithms, CircuitVAE typically finds 64-bit adders which are smaller and faster using less than half the sample budget. We also find CircuitVAE can design state-of-the-art adders in a real-world chip, demonstrating that our method can outperform commercial tools in a realistic setting.
FeatNavigator: Automatic Feature Augmentation on Tabular Data
Authors: Jiaming Liang, Chuan Lei, Xiao Qin, Jiani Zhang, Asterios Katsifodimos, Christos Faloutsos, Huzefa Rangwala
Date: 2024-06-13 00:00:00
Tasks: Feature Importance

Data-centric AI focuses on understanding and utilizing high-quality, relevant data in training machine learning (ML) models, thereby increasing the likelihood of producing accurate and useful results. Automatic feature augmentation, aiming to augment the initial base table with useful features from other tables, is critical in data preparation as it improves model performance, robustness, and generalizability. While recent works have investigated automatic feature augmentation, most of them have limited capabilities in utilizing all useful features as many of them are in candidate tables not directly joinable with the base table. Worse yet, with numerous join paths leading to these distant features, existing solutions fail to fully exploit them within a reasonable compute budget. We present FeatNavigator, an effective and efficient framework that explores and integrates high-quality features in relational tables for ML models. FeatNavigator evaluates a feature from two aspects: (1) the intrinsic value of a feature towards an ML task (i.e., feature importance) and (2) the efficacy of a join path connecting the feature to the base table (i.e., integration quality). FeatNavigator strategically selects a small set of available features and their corresponding join paths to train a feature importance estimation model and an integration quality prediction model. Furthermore, FeatNavigator's search algorithm exploits both estimated feature importance and integration quality to identify the optimized feature augmentation plan. Our experimental results show that FeatNavigator outperforms state-of-the-art solutions on five public datasets by up to 40.1% in ML model performance.