pwc-archive/papers-with-abstracts huggingface dataset:
Retrosynthesis Prediction via Search in (Hyper) Graph
Authors: Zixun Lan, Binjie Hong, Jiajun Zhu, Zuo Zeng, Zhenfu Liu, Limin Yu, Fei Ma
Date: 2024-02-09 00:00:00
Tasks: Prediction, Retrosynthesis

Predicting reactants from a specified core product stands as a fundamental challenge within organic synthesis, termed retrosynthesis prediction. Recently, semi-template-based methods and graph-edits-based methods have achieved good performance in terms of both interpretability and accuracy. However, due to their mechanisms these methods cannot predict complex reactions, e.g., reactions with multiple reaction center or attaching the same leaving group to more than one atom. In this study we propose a semi-template-based method, the \textbf{Retro}synthesis via \textbf{S}earch \textbf{i}n (Hyper) \textbf{G}raph (RetroSiG) framework to alleviate these limitations. In the proposed method, we turn the reaction center identification and the leaving group completion tasks as tasks of searching in the product molecular graph and leaving group hypergraph respectively. As a semi-template-based method RetroSiG has several advantages. First, RetroSiG is able to handle the complex reactions mentioned above by its novel search mechanism. Second, RetroSiG naturally exploits the hypergraph to model the implicit dependencies between leaving groups. Third, RetroSiG makes full use of the prior, i.e., one-hop constraint. It reduces the search space and enhances overall performance. Comprehensive experiments demonstrated that RetroSiG achieved competitive results. Furthermore, we conducted experiments to show the capability of RetroSiG in predicting complex reactions. Ablation experiments verified the efficacy of specific elements, such as the one-hop constraint and the leaving group hypergraph.
Evaluation Metrics for Text Data Augmentation in NLP
Authors: Marcellus Amadeus, William Alberto Cruz Castañeda
Date: 2024-02-09 00:00:00
Tasks: Data Augmentation, Text Augmentation

Recent surveys on data augmentation for natural language processing have reported different techniques and advancements in the field. Several frameworks, tools, and repositories promote the implementation of text data augmentation pipelines. However, a lack of evaluation criteria and standards for method comparison due to different tasks, metrics, datasets, architectures, and experimental settings makes comparisons meaningless. Also, a lack of methods unification exists and text data augmentation research would benefit from unified metrics to compare different augmentation methods. Thus, academics and the industry endeavor relevant evaluation metrics for text data augmentation techniques. The contribution of this work is to provide a taxonomy of evaluation metrics for text augmentation methods and serve as a direction for a unified benchmark. The proposed taxonomy organizes categories that include tools for implementation and metrics calculation. Finally, with this study, we intend to present opportunities to explore the unification and standardization of text data augmentation metrics.
GLaM: Fine-Tuning Large Language Models for Domain Knowledge Graph Alignment via Neighborhood Partitioning and Generative Subgraph Encoding
Authors: Stefan Dernbach, Khushbu Agarwal, Alejandro Zuniga, Michael Henry, Sutanay Choudhury
Date: 2024-02-09 00:00:00
Tasks: Hallucination, Knowledge Graphs, Retrieval-augmented Generation, Text Generation, World Knowledge

Integrating large language models (LLMs) with knowledge graphs derived from domain-specific data represents an important advancement towards more powerful and factual reasoning. As these models grow more capable, it is crucial to enable them to perform multi-step inferences over real-world knowledge graphs while minimizing hallucination. While large language models excel at conversation and text generation, their ability to reason over domain-specialized graphs of interconnected entities remains limited. For example, can we query a LLM to identify the optimal contact in a professional network for a specific goal, based on relationships and attributes in a private database? The answer is no--such capabilities lie beyond current methods. However, this question underscores a critical technical gap that must be addressed. Many high-value applications in areas such as science, security, and e-commerce rely on proprietary knowledge graphs encoding unique structures, relationships, and logical constraints. We introduce a fine-tuning framework for developing Graph-aligned LAnguage Models (GLaM) that transforms a knowledge graph into an alternate text representation with labeled question-answer pairs. We demonstrate that grounding the models in specific graph-based knowledge expands the models' capacity for structure-based reasoning. Our methodology leverages the large-language model's generative capabilities to create the dataset and proposes an efficient alternate to retrieval-augmented generation styled methods.
A Methodology for Questionnaire Analysis: Insights through Cluster Analysis of an Investor Competition Data
Authors: Carlos Henrique Q. Forster, Paulo André Lima de Castro, Andrei Ramalho
Date: 2024-02-09 00:00:00
Tasks: Clustering

In this paper, we propose a methodology for the analysis of questionnaire data along with its application on discovering insights from investor data motivated by a day trading competition. The questionnaire includes categorical questions, which are reduced to binary questions, 'yes' or 'no'. The methodology reduces dimensionality by grouping questions and participants with similar responses using clustering analysis. Rule discovery was performed by using a conversion rate metric. Innovative visual representations were proposed to validate the cluster analysis and the relation discovery between questions. When crossing with financial data, additional insights were revealed related to the recognized clusters.
ExGRG: Explicitly-Generated Relation Graph for Self-Supervised Representation Learning
Authors: Mahdi Naseri, Mahdi Biparva
Date: 2024-02-09 00:00:00
Tasks: Data Augmentation, Graph Generation, Graph Representation Learning, Node Classification, Relation, Representation Learning, Self-Supervised Learning

Self-supervised Learning (SSL) has emerged as a powerful technique in pre-training deep learning models without relying on expensive annotated labels, instead leveraging embedded signals in unlabeled data. While SSL has shown remarkable success in computer vision tasks through intuitive data augmentation, its application to graph-structured data poses challenges due to the semantic-altering and counter-intuitive nature of graph augmentations. Addressing this limitation, this paper introduces a novel non-contrastive SSL approach to Explicitly Generate a compositional Relation Graph (ExGRG) instead of relying solely on the conventional augmentation-based implicit relation graph. ExGRG offers a framework for incorporating prior domain knowledge and online extracted information into the SSL invariance objective, drawing inspiration from the Laplacian Eigenmap and Expectation-Maximization (EM). Employing an EM perspective on SSL, our E-step involves relation graph generation to identify candidates to guide the SSL invariance objective, and M-step updates the model parameters by integrating the derived relational information. Extensive experimentation on diverse node classification datasets demonstrates the superiority of our method over state-of-the-art techniques, affirming ExGRG as an effective adoption of SSL for graph representation learning.
Corruption Robust Offline Reinforcement Learning with Human Feedback
Authors: Debmalya Mandal, Andi Nika, Parameswaran Kamalaruban, Adish Singla, Goran Radanović
Date: 2024-02-09 00:00:00
Tasks: Adversarial Attack, reinforcement-learning, Reinforcement Learning

We study data corruption robustness for reinforcement learning with human feedback (RLHF) in an offline setting. Given an offline dataset of pairs of trajectories along with feedback about human preferences, an $\varepsilon$-fraction of the pairs is corrupted (e.g., feedback flipped or trajectory features manipulated), capturing an adversarial attack or noisy human preferences. We aim to design algorithms that identify a near-optimal policy from the corrupted data, with provable guarantees. Existing theoretical works have separately studied the settings of corruption robust RL (learning from scalar rewards directly under corruption) and offline RLHF (learning from human feedback without corruption); however, they are inapplicable to our problem of dealing with corrupted data in offline RLHF setting. To this end, we design novel corruption robust offline RLHF methods under various assumptions on the coverage of the data-generating distributions. At a high level, our methodology robustifies an offline RLHF framework by first learning a reward model along with confidence sets and then learning a pessimistic optimal policy over the confidence set. Our key insight is that learning optimal policy can be done by leveraging an offline corruption-robust RL oracle in different ways (e.g., zero-order oracle or first-order oracle), depending on the data coverage assumptions. To our knowledge, ours is the first work that provides provable corruption robust offline RLHF methods.
NICE: To Optimize In-Context Examples or Not?
Authors: Pragya Srivastava, Satvik Golechha, Amit Deshpande, Amit Sharma
Date: 2024-02-09 00:00:00
Tasks: In-Context Learning

Recent work shows that in-context learning and optimization of in-context examples (ICE) can significantly improve the accuracy of large language models (LLMs) on a wide range of tasks, leading to an apparent consensus that ICE optimization is crucial for better performance. However, most of these studies assume a fixed or no instruction provided in the prompt. We challenge this consensus by investigating the necessity of optimizing ICE when task-specific instructions are provided and find that there are many tasks for which it yields diminishing returns. In particular, using a diverse set of tasks and a systematically created instruction set with gradually added details, we find that as the prompt instruction becomes more detailed, the returns on ICE optimization diminish. To characterize this behavior, we introduce a task-specific metric called Normalized Invariability to Choice of Examples (NICE) that quantifies the learnability of tasks from a given instruction, and provides a heuristic to help decide whether to optimize instructions or ICE for a new task. Given a task, the proposed metric can reliably predict the utility of optimizing ICE compared to using random ICE. Our code is available at https://github.com/microsoft/nice-icl.
Dynamic Graph Information Bottleneck
Authors: Haonan Yuan, Qingyun Sun, Xingcheng Fu, Cheng Ji, JianXin Li
Date: 2024-02-09 00:00:00
Tasks: Link Prediction, Representation Learning

Dynamic Graphs widely exist in the real world, which carry complicated spatial and temporal feature patterns, challenging their representation learning. Dynamic Graph Neural Networks (DGNNs) have shown impressive predictive abilities by exploiting the intrinsic dynamics. However, DGNNs exhibit limited robustness, prone to adversarial attacks. This paper presents the novel Dynamic Graph Information Bottleneck (DGIB) framework to learn robust and discriminative representations. Leveraged by the Information Bottleneck (IB) principle, we first propose the expected optimal representations should satisfy the Minimal-Sufficient-Consensual (MSC) Condition. To compress redundant as well as conserve meritorious information into latent representation, DGIB iteratively directs and refines the structural and feature information flow passing through graph snapshots. To meet the MSC Condition, we decompose the overall IB objectives into DGIB$_{MS}$ and DGIB$_C$, in which the DGIB$_{MS}$ channel aims to learn the minimal and sufficient representations, with the DGIB$_{MS}$ channel guarantees the predictive consensus. Extensive experiments on real-world and synthetic dynamic graph datasets demonstrate the superior robustness of DGIB against adversarial attacks compared with state-of-the-art baselines in the link prediction task. To the best of our knowledge, DGIB is the first work to learn robust representations of dynamic graphs grounded in the information-theoretic IB principle.
Entropy-Regularized Token-Level Policy Optimization for Language Agent Reinforcement
Authors: Muning Wen, Junwei Liao, Cheng Deng, Jun Wang, Weinan Zhang, Ying Wen
Date: 2024-02-09 00:00:00
Tasks: Code Generation, Decision Making, In-Context Learning, Language Modeling, Language Modelling, Reinforcement Learning (RL)

Large Language Models (LLMs) have shown promise as intelligent agents in interactive decision-making tasks. Traditional approaches often depend on meticulously designed prompts, high-quality examples, or additional reward models for in-context learning, supervised fine-tuning, or RLHF. Reinforcement learning (RL) presents a dynamic alternative for LLMs to overcome these dependencies by engaging directly with task-specific environments. Nonetheless, it faces significant hurdles: 1) instability stemming from the exponentially vast action space requiring exploration; 2) challenges in assigning token-level credit based on action-level reward signals, resulting in discord between maximizing rewards and accurately modeling corpus data. In response to these challenges, we introduce Entropy-Regularized Token-level Policy Optimization (ETPO), an entropy-augmented RL method tailored for optimizing LLMs at the token level. At the heart of ETPO is our novel per-token soft Bellman update, designed to harmonize the RL process with the principles of language modeling. This methodology decomposes the Q-function update from a coarse action-level view to a more granular token-level perspective, backed by theoretical proof of optimization consistency. Crucially, this decomposition renders linear time complexity in action exploration. We assess the effectiveness of ETPO within a simulated environment that models data science code generation as a series of multi-step interactive tasks; results underline ETPO's potential as a robust method for refining the interactive decision-making capabilities of language agents. For a more detailed preliminary work describing our motivation for token-level decomposition and applying it in PPO methods, please refer to arXiv:2405.15821.
Feed-Forward Neural Networks as a Mixed-Integer Program
Authors: Navid Aftabi, Nima Moradi, Fatemeh Mahroo
Date: 2024-02-09 00:00:00

Deep neural networks (DNNs) are widely studied in various applications. A DNN consists of layers of neurons that compute affine combinations, apply nonlinear operations, and produce corresponding activations. The rectified linear unit (ReLU) is a typical nonlinear operator, outputting the max of its input and zero. In scenarios like max pooling, where multiple input values are involved, a fixed-parameter DNN can be modeled as a mixed-integer program (MIP). This formulation, with continuous variables representing unit outputs and binary variables for ReLU activation, finds applications across diverse domains. This study explores the formulation of trained ReLU neurons as MIP and applies MIP models for training neural networks (NNs). Specifically, it investigates interactions between MIP techniques and various NN architectures, including binary DNNs (employing step activation functions) and binarized DNNs (with weights and activations limited to $-1,0,+1$). The research focuses on training and evaluating proposed approaches through experiments on handwritten digit classification models. The comparative study assesses the performance of trained ReLU NNs, shedding light on the effectiveness of MIP formulations in enhancing training processes for NNs.
FL-NAS: Towards Fairness of NAS for Resource Constrained Devices via Large Language Models
Authors: Ruiyang Qin, Yuting Hu, Zheyu Yan, JinJun Xiong, Ahmed Abbasi, Yiyu Shi
Date: 2024-02-09 00:00:00
Tasks: Fairness, Neural Architecture Search

Neural Architecture Search (NAS) has become the de fecto tools in the industry in automating the design of deep neural networks for various applications, especially those driven by mobile and edge devices with limited computing resources. The emerging large language models (LLMs), due to their prowess, have also been incorporated into NAS recently and show some promising results. This paper conducts further exploration in this direction by considering three important design metrics simultaneously, i.e., model accuracy, fairness, and hardware deployment efficiency. We propose a novel LLM-based NAS framework, FL-NAS, in this paper, and show experimentally that FL-NAS can indeed find high-performing DNNs, beating state-of-the-art DNN models by orders-of-magnitude across almost all design considerations.
Integrating LLMs for Explainable Fault Diagnosis in Complex Systems
Authors: Akshay J. Dave, Tat Nghia Nguyen, Richard B. Vilim
Date: 2024-02-08 00:00:00
Tasks: Decision Making, Diagnostic, Fault Diagnosis, Language Modeling, Language Modelling, Large Language Model

This paper introduces an integrated system designed to enhance the explainability of fault diagnostics in complex systems, such as nuclear power plants, where operator understanding is critical for informed decision-making. By combining a physics-based diagnostic tool with a Large Language Model, we offer a novel solution that not only identifies faults but also provides clear, understandable explanations of their causes and implications. The system's efficacy is demonstrated through application to a molten salt facility, showcasing its ability to elucidate the connections between diagnosed faults and sensor data, answer operator queries, and evaluate historical sensor anomalies. Our approach underscores the importance of merging model-based diagnostics with advanced AI to improve the reliability and transparency of autonomous systems.
Scaling Intelligent Agents in Combat Simulations for Wargaming
Authors: Scotty Black, Christian Darken
Date: 2024-02-08 00:00:00
Tasks: Deep Reinforcement Learning, Hierarchical Reinforcement Learning, Reinforcement Learning (RL)

Remaining competitive in future conflicts with technologically-advanced competitors requires us to accelerate our research and development in artificial intelligence (AI) for wargaming. More importantly, leveraging machine learning for intelligent combat behavior development will be key to one day achieving superhuman performance in this domain--elevating the quality and accelerating the speed of our decisions in future wars. Although deep reinforcement learning (RL) continues to show promising results in intelligent agent behavior development in games, it has yet to perform at or above the human level in the long-horizon, complex tasks typically found in combat modeling and simulation. Capitalizing on the proven potential of RL and recent successes of hierarchical reinforcement learning (HRL), our research is investigating and extending the use of HRL to create intelligent agents capable of performing effectively in these large and complex simulation environments. Our ultimate goal is to develop an agent capable of superhuman performance that could then serve as an AI advisor to military planners and decision-makers. This papers covers our ongoing approach and the first three of our five research areas aimed at managing the exponential growth of computations that have thus far limited the use of AI in combat simulations: (1) developing an HRL training framework and agent architecture for combat units; (2) developing a multi-model framework for agent decision-making; (3) developing dimension-invariant observation abstractions of the state space to manage the exponential growth of computations; (4) developing an intrinsic rewards engine to enable long-term planning; and (5) implementing this framework into a higher-fidelity combat simulation.
HistoHDR-Net: Histogram Equalization for Single LDR to HDR Image Translation
Authors: Hrishav Bakul Barua, Ganesh Krishnasamy, KokSheik Wong, Abhinav Dhall, Kalin Stefanov
Date: 2024-02-08 00:00:00
Tasks: Image Reconstruction

High Dynamic Range (HDR) imaging aims to replicate the high visual quality and clarity of real-world scenes. Due to the high costs associated with HDR imaging, the literature offers various data-driven methods for HDR image reconstruction from Low Dynamic Range (LDR) counterparts. A common limitation of these approaches is missing details in regions of the reconstructed HDR images, which are over- or under-exposed in the input LDR images. To this end, we propose a simple and effective method, HistoHDR-Net, to recover the fine details (e.g., color, contrast, saturation, and brightness) of HDR images via a fusion-based approach utilizing histogram-equalized LDR images along with self-attention guidance. Our experiments demonstrate the efficacy of the proposed approach over the state-of-art methods.
Private Knowledge Sharing in Distributed Learning: A Survey
Authors: Yasas Supeksala, Dinh C. Nguyen, Ming Ding, Thilina Ranbaduge, Calson Chua, Jun Zhang, Jun Li, H. Vincent Poor
Date: 2024-02-08 00:00:00
Tasks: Survey

The rise of Artificial Intelligence (AI) has revolutionized numerous industries and transformed the way society operates. Its widespread use has led to the distribution of AI and its underlying data across many intelligent systems. In this light, it is crucial to utilize information in learning processes that are either distributed or owned by different entities. As a result, modern data-driven services have been developed to integrate distributed knowledge entities into their outcomes. In line with this goal, the latest AI models are frequently trained in a decentralized manner. Distributed learning involves multiple entities working together to make collective predictions and decisions. However, this collaboration can also bring about security vulnerabilities and challenges. This paper provides an in-depth survey on private knowledge sharing in distributed learning, examining various knowledge components utilized in leading distributed learning architectures. Our analysis sheds light on the most critical vulnerabilities that may arise when using these components in a distributed setting. We further identify and examine defensive strategies for preserving the privacy of these knowledge components and preventing malicious parties from manipulating or accessing the knowledge information. Finally, we highlight several key limitations of knowledge sharing in distributed learning and explore potential avenues for future research.
Social Physics Informed Diffusion Model for Crowd Simulation
Authors: Hongyi Chen, Jingtao Ding, Yong Li, Yue Wang, Xiao-Ping Zhang
Date: 2024-02-08 00:00:00
Tasks: Denoising, Physics-informed machine learning

Crowd simulation holds crucial applications in various domains, such as urban planning, architectural design, and traffic arrangement. In recent years, physics-informed machine learning methods have achieved state-of-the-art performance in crowd simulation but fail to model the heterogeneity and multi-modality of human movement comprehensively. In this paper, we propose a social physics-informed diffusion model named SPDiff to mitigate the above gap. SPDiff takes both the interactive and historical information of crowds in the current timeframe to reverse the diffusion process, thereby generating the distribution of pedestrian movement in the subsequent timeframe. Inspired by the well-known social physics model, i.e., Social Force, regarding crowd dynamics, we design a crowd interaction module to guide the denoising process and further enhance this module with the equivariant properties of crowd interactions. To mitigate error accumulation in long-term simulations, we propose a multi-frame rollout training algorithm for diffusion modeling. Experiments conducted on two real-world datasets demonstrate the superior performance of SPDiff in terms of macroscopic and microscopic evaluation metrics. Code and appendix are available at https://github.com/tsinghua-fib-lab/SPDiff.