pwc-archive/papers-with-abstracts huggingface dataset:
Compositional Automata Embeddings for Goal-Conditioned Reinforcement Learning
Authors: Beyazit Yalcinkaya, Niklas Lauffer, Marcell Vazquez-Chanlatte, Sanjit A. Seshia
Date: 2024-10-31 00:00:00
Tasks: Graph Neural Network, reinforcement-learning, Reinforcement Learning, Zero-shot Generalization

Goal-conditioned reinforcement learning is a powerful way to control an AI agent's behavior at runtime. That said, popular goal representations, e.g., target states or natural language, are either limited to Markovian tasks or rely on ambiguous task semantics. We propose representing temporal goals using compositions of deterministic finite automata (cDFAs) and use cDFAs to guide RL agents. cDFAs balance the need for formal temporal semantics with ease of interpretation: if one can understand a flow chart, one can understand a cDFA. On the other hand, cDFAs form a countably infinite concept class with Boolean semantics, and subtle changes to the automaton can result in very different tasks, making them difficult to condition agent behavior on. To address this, we observe that all paths through a DFA correspond to a series of reach-avoid tasks and propose pre-training graph neural network embeddings on "reach-avoid derived" DFAs. Through empirical evaluation, we demonstrate that the proposed pre-training method enables zero-shot generalization to various cDFA task classes and accelerated policy specialization without the myopic suboptimality of hierarchical methods.
RESTOR: Knowledge Recovery through Machine Unlearning
Authors: Keivan Rezaei, Khyathi Chandu, Soheil Feizi, Yejin Choi, Faeze Brahman, Abhilasha Ravichander
Date: 2024-10-31 00:00:00
Tasks: Machine Unlearning

Large language models trained on web-scale corpora can memorize undesirable datapoints such as incorrect facts, copyrighted content or sensitive data. Recently, many machine unlearning algorithms have been proposed that aim to `erase' these datapoints from trained models -- that is, revert model behavior to be similar to a model that had never been trained on these datapoints. However, evaluating the success of unlearning algorithms remains an open challenge. In this work, we propose the RESTOR framework for machine unlearning, which evaluates the ability of unlearning algorithms to perform targeted data erasure from models, by evaluating the ability of models to forget the knowledge introduced in these data points, while simultaneously recovering the model's knowledge state had it not encountered these datapoints. RESTOR helps uncover several novel insights about popular unlearning algorithms, and the mechanisms through which they operate -- for instance, identifying that some algorithms merely emphasize forgetting, and that localizing unlearning targets can enhance unlearning performance.
Rethinking Scale: The Efficacy of Fine-Tuned Open-Source LLMs in Large-Scale Reproducible Social Science Research
Authors: Marcello Carammia, Stefano Maria Iacus, Giuseppe Porro
Date: 2024-10-31 00:00:00
Tasks: text-classification, Text Classification

Large Language Models (LLMs) are distinguished by their architecture, which dictates their parameter size and performance capabilities. Social scientists have increasingly adopted LLMs for text classification tasks, which are difficult to scale with human coders. While very large, closed-source models often deliver superior performance, their use presents significant risks. These include lack of transparency, potential exposure of sensitive data, challenges to replicability, and dependence on proprietary systems. Additionally, their high costs make them impractical for large-scale research projects. In contrast, open-source models, although available in various sizes, may underperform compared to commercial alternatives if used without further fine-tuning. However, open-source models offer distinct advantages: they can be run locally (ensuring data privacy), fine-tuned for specific tasks, shared within the research community, and integrated into reproducible workflows. This study demonstrates that small, fine-tuned open-source LLMs can achieve equal or superior performance to models such as ChatGPT-4. We further explore the relationship between training set size and fine-tuning efficacy in open-source models. Finally, we propose a hybrid workflow that leverages the strengths of both open and closed models, offering a balanced approach to performance, transparency, and reproducibility.
LLM4Mat-Bench: Benchmarking Large Language Models for Materials Property Prediction
Authors: Andre Niyongabo Rubungo, Kangming Li, Jason Hattrick-Simpers, Adji Bousso Dieng
Date: 2024-10-31 00:00:00
Tasks: Benchmarking, Prediction, Property Prediction

Large language models (LLMs) are increasingly being used in materials science. However, little attention has been given to benchmarking and standardized evaluation for LLM-based materials property prediction, which hinders progress. We present LLM4Mat-Bench, the largest benchmark to date for evaluating the performance of LLMs in predicting the properties of crystalline materials. LLM4Mat-Bench contains about 1.9M crystal structures in total, collected from 10 publicly available materials data sources, and 45 distinct properties. LLM4Mat-Bench features different input modalities: crystal composition, CIF, and crystal text description, with 4.7M, 615.5M, and 3.1B tokens in total for each modality, respectively. We use LLM4Mat-Bench to fine-tune models with different sizes, including LLM-Prop and MatBERT, and provide zero-shot and few-shot prompts to evaluate the property prediction capabilities of LLM-chat-like models, including Llama, Gemma, and Mistral. The results highlight the challenges of general-purpose LLMs in materials science and the need for task-specific predictive models and task-specific instruction-tuned LLMs in materials property prediction.
Beyond Label Attention: Transparency in Language Models for Automated Medical Coding via Dictionary Learning
Authors: John Wu, David Wu, Jimeng Sun
Date: 2024-10-31 00:00:00
Tasks: Dictionary Learning, Language Modeling, Language Modelling

Medical coding, the translation of unstructured clinical text into standardized medical codes, is a crucial but time-consuming healthcare practice. Though large language models (LLM) could automate the coding process and improve the efficiency of such tasks, interpretability remains paramount for maintaining patient trust. Current efforts in interpretability of medical coding applications rely heavily on label attention mechanisms, which often leads to the highlighting of extraneous tokens irrelevant to the ICD code. To facilitate accurate interpretability in medical language models, this paper leverages dictionary learning that can efficiently extract sparsely activated representations from dense language model embeddings in superposition. Compared with common label attention mechanisms, our model goes beyond token-level representations by building an interpretable dictionary which enhances the mechanistic-based explanations for each ICD code prediction, even when the highlighted tokens are medically irrelevant. We show that dictionary features can steer model behavior, elucidate the hidden meanings of upwards of 90% of medically irrelevant tokens, and are human interpretable.
Scaling Up Membership Inference: When and How Attacks Succeed on Large Language Models
Authors: Haritz Puerto, Martin Gubri, Sangdoo Yun, Seong Joon Oh
Date: 2024-10-31 00:00:00

Membership inference attacks (MIA) attempt to verify the membership of a given data sample in the training set for a model. MIA has become relevant in recent years, following the rapid development of large language models (LLM). Many are concerned about the usage of copyrighted materials for training them and call for methods for detecting such usage. However, recent research has largely concluded that current MIA methods do not work on LLMs. Even when they seem to work, it is usually because of the ill-designed experimental setup where other shortcut features enable "cheating." In this work, we argue that MIA still works on LLMs, but only when multiple documents are presented for testing. We construct new benchmarks that measure the MIA performances at a continuous scale of data samples, from sentences (n-grams) to a collection of documents (multiple chunks of tokens). To validate the efficacy of current MIA approaches at greater scales, we adapt a recent work on Dataset Inference (DI) for the task of binary membership detection that aggregates paragraph-level MIA features to enable MIA at document and collection of documents level. This baseline achieves the first successful MIA on pre-trained and fine-tuned LLMs.
Schema Augmentation for Zero-Shot Domain Adaptation in Dialogue State Tracking
Authors: Christopher Richardson, Roshan Sharma, Neeraj Gaur, Parisa Haghani, Anirudh Sundar, Bhuvana Ramabhadran
Date: 2024-10-31 00:00:00
Tasks: Data Augmentation, Dialogue State Tracking, Domain Adaptation, Language Modeling, Language Modelling, Large Language Model, Prompt Engineering

Zero-shot domain adaptation for dialogue state tracking (DST) remains a challenging problem in task-oriented dialogue (TOD) systems, where models must generalize to target domains unseen at training time. Current large language model approaches for zero-shot domain adaptation rely on prompting to introduce knowledge pertaining to the target domains. However, their efficacy strongly depends on prompt engineering, as well as the zero-shot ability of the underlying language model. In this work, we devise a novel data augmentation approach, Schema Augmentation, that improves the zero-shot domain adaptation of language models through fine-tuning. Schema Augmentation is a simple but effective technique that enhances generalization by introducing variations of slot names within the schema provided in the prompt. Experiments on MultiWOZ and SpokenWOZ showed that the proposed approach resulted in a substantial improvement over the baseline, in some experiments achieving over a twofold accuracy gain over unseen domains while maintaining equal or superior performance over all domains.
JudgeRank: Leveraging Large Language Models for Reasoning-Intensive Reranking
Authors: Tong Niu, Shafiq Joty, Ye Liu, Caiming Xiong, Yingbo Zhou, Semih Yavuz
Date: 2024-10-31 00:00:00
Tasks: Code Completion, Open-Domain Question Answering, Question Answering, RAG, Reranking, Retrieval, Retrieval-augmented Generation, Zero-shot Generalization

Accurate document retrieval is crucial for the success of retrieval-augmented generation (RAG) applications, including open-domain question answering and code completion. While large language models (LLMs) have been employed as dense encoders or listwise rerankers in RAG systems, they often struggle with reasoning-intensive tasks because they lack nuanced analysis when judging document relevance. To address this limitation, we introduce JudgeRank, a novel agentic reranker that emulates human cognitive processes when assessing document relevance. Our approach consists of three key steps: (1) query analysis to identify the core problem, (2) document analysis to extract a query-aware summary, and (3) relevance judgment to provide a concise assessment of document relevance. We evaluate JudgeRank on the reasoning-intensive BRIGHT benchmark, demonstrating substantial performance improvements over first-stage retrieval methods and outperforming other popular reranking approaches. In addition, JudgeRank performs on par with fine-tuned state-of-the-art rerankers on the popular BEIR benchmark, validating its zero-shot generalization capability. Through comprehensive ablation studies, we demonstrate that JudgeRank's performance generalizes well across LLMs of various sizes while ensembling them yields even more accurate reranking than individual models.
Scalable Reinforcement Post-Training Beyond Static Human Prompts: Evolving Alignment via Asymmetric Self-Play
Authors: Ziyu Ye, Rishabh Agarwal, Tianqi Liu, Rishabh Joshi, Sarmishta Velury, Quoc V. Le, Qijun Tan, YuAn Liu
Date: 2024-10-31 00:00:00
Tasks: Reinforcement Learning (RL)

Current reinforcement learning (RL) frameworks for large language models (LLM) post-training typically assume a fixed prompt distribution, which is sub-optimal and bottlenecks scalability. Prior works have explored prompt evolving, but are often limited to the supervised fine-tuning stage, and prompts are sampled and evolved uniformly without signals. This empirical work presents a paradigm shift: Evolving Alignment via Asymmetric Self-Play (eva), that casts post-training as an infinite game with regret-based signals for 2 players: (i) a creator, who strategically samples and creates new informative prompts and (ii) a solver, who learns to produce preferred responses. eva is the first method that allows language models to adaptively create training prompts in both offline and online RL post-training. The design is simple, easy-to-use yet remarkably effective: eva sets a new SOTA on challenging benchmarks, without any extra human prompts, e.g. it boosts the win-rate of gemma-2-9b-it on Arena-Hard by 51.6% -> 60.1% for DPO and 52.6% -> 62.4% for RLOO, surpassing claude-3-opus and catching up to gemini-1.5-pro, both of which are orders of magnitude larger. Extensive experiments show eva can create effective RL curricula and is robust across ablations. We believe adaptively evolving prompts are key to designing the next-generation RL post-training scheme.
Discrete the solving model of time-variant standard Sylvester-conjugate matrix equations using Euler-forward formula
Authors: Jiakuang He, Dongqing Wu
Date: 2024-11-04 00:00:00

Time-variant standard Sylvester-conjugate matrix equations are presented as early time-variant versions of the complex conjugate matrix equations. Current solving methods include Con-CZND1 and Con-CZND2 models, both of which use ode45 for continuous model. Given practical computational considerations, discrete these models is also important. Based on Euler-forward formula discretion, Con-DZND1-2i model and Con-DZND2-2i model are proposed. Numerical experiments using step sizes of 0.1 and 0.001. The above experiments show that Con-DZND1-2i model and Con-DZND2-2i model exhibit different neural dynamics compared to their continuous counterparts, such as trajectory correction in Con-DZND2-2i model and the swallowing phenomenon in Con-DZND1-2i model, with convergence affected by step size. These experiments highlight the differences between optimizing sampling discretion errors and space compressive approximation errors in neural dynamics.
Memetic collaborative approaches for finding balanced incomplete block designs
Authors: David Rodríguez Rueda, Carlos Cotta, Antonio J. Fernández-Leiva
Date: 2024-11-04 00:00:00

The balanced incomplete block design (BIBD) problem is a difficult combinatorial problem with a large number of symmetries, which add complexity to its resolution. In this paper, we propose a dual (integer) problem representation that serves as an alternative to the classical binary formulation of the problem. We attack this problem incrementally: firstly, we propose basic algorithms (i.e. local search techniques and genetic algorithms) intended to work separately on the two different search spaces (i.e. binary and integer); secondly, we propose two hybrid schemes: an integrative approach (i.e. a memetic algorithm) and a collaborative model in which the previous methods work in parallel, occasionally exchanging information. Three distinct two-dimensional structures are proposed as communication topology among the algorithms involved in the collaborative model, as well as a number of migration and acceptance criteria for sending and receiving data. An empirical analysis comparing a large number of instances of our schemes (with algorithms possibly working on different search spaces and with/without symmetry breaking methods) shows that some of these algorithms can be considered the state of the art of the metaheuristic methods applied to finding BIBDs. Moreover, our cooperative proposal is a general scheme from which distinct algorithmic variants can be instantiated to handle symmetrical optimisation problems. For this reason, we have also analysed its key parameters, thereby providing general guidelines for the design of efficient/robust cooperative algorithms devised from our proposal.
Deep memetic models for combinatorial optimization problems: application to the tool switching problem
Authors: Jhon Edgar Amaya, Carlos Cotta, Antonio J. Fernández-Leiva, Pablo García-Sánchez
Date: 2024-11-04 00:00:00
Tasks: Combinatorial Optimization

Memetic algorithms are techniques that orchestrate the interplay between population-based and trajectory-based algorithmic components. In particular, some memetic models can be regarded under this broad interpretation as a group of autonomous basic optimization algorithms that interact among them in a cooperative way in order to deal with a specific optimization problem, aiming to obtain better results than the algorithms that constitute it separately. Going one step beyond this traditional view of cooperative optimization algorithms, this work tackles deep meta-cooperation, namely the use of cooperative optimization algorithms in which some components can in turn be cooperative methods themselves, thus exhibiting a deep algorithmic architecture. The objective of this paper is to demonstrate that such models can be considered as an efficient alternative to other traditional forms of cooperative algorithms. To validate this claim, different structural parameters, such as the communication topology between the agents, or the parameter that influences the depth of the cooperative effort (the depth of meta-cooperation), have been analyzed. To do this, a comparison with the state-of-the-art cooperative methods to solve a specific combinatorial problem, the Tool Switching Problem, has been performed. Results show that deep models are effective to solve this problem, outperforming metaheuristics proposed in the literature.
Integrating Graph Neural Networks and Many-Body Expansion Theory for Potential Energy Surfaces
Authors: Siqi Chen, Zhiqiang Wang, Xianqi Deng, Yili Shen, Cheng-Wei Ju, Jun Yi, Lin Xiong, Guo Ling, Dieaa Alhmoud, Hui Guan, Zhou Lin
Date: 2024-11-03 00:00:00

Rational design of next-generation functional materials relied on quantitative predictions of their electronic structures beyond single building blocks. First-principles quantum mechanical (QM) modeling became infeasible as the size of a material grew beyond hundreds of atoms. In this study, we developed a new computational tool integrating fragment-based graph neural networks (FBGNN) into the fragment-based many-body expansion (MBE) theory, referred to as FBGNN-MBE, and demonstrated its capacity to reproduce full-dimensional potential energy surfaces (FD-PES) for hierarchic chemical systems with manageable accuracy, complexity, and interpretability. In particular, we divided the entire system into basic building blocks (fragments), evaluated their single-fragment energies using a first-principles QM model and attacked many-fragment interactions using the structure-property relationships trained by FBGNNs. Our development of FBGNN-MBE demonstrated the potential of a new framework integrating deep learning models into fragment-based QM methods, and marked a significant step towards computationally aided design of large functional materials.
AI-Guided Codesign Framework for Novel Material and Device Design applied to MTJ-based True Random Number Generators
Authors: Karan P. Patel, Andrew Maicke, Jared Arzate, Jaesuk Kwon, J. Darby Smith, James B. Aimone, Jean Anne C. Incorvia, Suma G. Cardwell, Catherine D. Schuman
Date: 2024-11-01 00:00:00

Novel devices and novel computing paradigms are key for energy efficient, performant future computing systems. However, designing devices for new applications is often time consuming and tedious. Here, we investigate the design and optimization of spin orbit torque and spin transfer torque magnetic tunnel junction models as the probabilistic devices for true random number generation. We leverage reinforcement learning and evolutionary optimization to vary key device and material properties of the various device models for stochastic operation. Our AI guided codesign methods generated different candidate devices capable of generating stochastic samples for a desired probability distribution, while also minimizing energy usage for the devices.
Toward Automated Algorithm Design: A Survey and Practical Guide to Meta-Black-Box-Optimization
Authors: Zeyuan Ma, Hongshu Guo, Yue-Jiao Gong, Jun Zhang, Kay Chen Tan
Date: 2024-11-01 00:00:00
Tasks: Computational Efficiency, In-Context Learning, Meta-Learning

In this survey, we introduce Meta-Black-Box-Optimization~(MetaBBO) as an emerging avenue within the Evolutionary Computation~(EC) community, which incorporates Meta-learning approaches to assist automated algorithm design. Despite the success of MetaBBO, the current literature provides insufficient summaries of its key aspects and lacks practical guidance for implementation. To bridge this gap, we offer a comprehensive review of recent advances in MetaBBO, providing an in-depth examination of its key developments. We begin with a unified definition of the MetaBBO paradigm, followed by a systematic taxonomy of various algorithm design tasks, including algorithm selection, algorithm configuration, solution manipulation, and algorithm generation. Further, we conceptually summarize different learning methodologies behind current MetaBBO works, including reinforcement learning, supervised learning, neuroevolution, and in-context learning with Large Language Models. A comprehensive evaluation of the latest representative MetaBBO methods is then carried out, alongside an experimental analysis of their optimization performance, computational efficiency, and generalization ability. Based on the evaluation results, we meticulously identify a set of core designs that enhance the generalization and learning effectiveness of MetaBBO. Finally, we outline the vision for the field by providing insight into the latest trends and potential future directions. Relevant literature will be continuously collected and updated at https://github.com/MetaEvo/Awesome-MetaBBO.