pwc-archive/papers-with-abstracts huggingface dataset:
SPHINX: Structural Prediction using Hypergraph Inference Network
Authors: Iulia Duta, Pietro Liò
Date: 2024-10-04 00:00:00
Tasks: Prediction, Trajectory Prediction

The importance of higher-order relations is widely recognized in a large number of real-world systems. However, annotating them is a tedious and sometimes impossible task. Consequently, current approaches for data modelling either ignore the higher-order interactions altogether or simplify them into pairwise connections. In order to facilitate higher-order processing, even when a hypergraph structure is not available, we introduce Structural Prediction using Hypergraph Inference Network (SPHINX), a model that learns to infer a latent hypergraph structure in an unsupervised way, solely from the final node-level signal. The model consists of a soft, differentiable clustering method used to sequentially predict, for each hyperedge, the probability distribution over the nodes and a sampling algorithm that converts them into an explicit hypergraph structure. We show that the recent advancement in k-subset sampling represents a suitable tool for producing discrete hypergraph structures, addressing some of the training instabilities exhibited by prior works. The resulting model can generate the higher-order structure necessary for any modern hypergraph neural network, facilitating the capture of higher-order interaction in domains where annotating them is difficult. Through extensive ablation studies and experiments conducted on two challenging datasets for trajectory prediction, we demonstrate that our model is capable of inferring suitable latent hypergraphs, that are interpretable and enhance the final performance.
Learning Semantic Structure through First-Order-Logic Translation
Authors: Akshay Chaturvedi, Nicholas Asher
Date: 2024-10-04 00:00:00
Tasks: Question Answering, Translation

In this paper, we study whether transformer-based language models can extract predicate argument structure from simple sentences. We firstly show that language models sometimes confuse which predicates apply to which objects. To mitigate this, we explore two tasks: question answering (Q/A), and first order logic (FOL) translation, and two regimes, prompting and finetuning. In FOL translation, we finetune several large language models on synthetic datasets designed to gauge their generalization abilities. For Q/A, we finetune encoder models like BERT and RoBERTa and use prompting for LLMs. The results show that FOL translation for LLMs is better suited to learn predicate argument structure.
Learning test generators for cyber-physical systems
Authors: Jarkko Peltomäki, Ivan Porres
Date: 2024-10-04 00:00:00
Tasks: Generative Adversarial Network

Black-box runtime verification methods for cyber-physical systems can be used to discover errors in systems whose inputs and outputs are expressed as signals over time and their correctness requirements are specified in a temporal logic. Existing methods, such as requirement falsification, often focus on finding a single input that is a counterexample to system correctness. In this paper, we study how to create test generators that can produce multiple and diverse counterexamples for a single requirement. Several counterexamples expose system failures in varying input conditions and support the root cause analysis of the faults. We present the WOGAN algorithm to create such test generators automatically. The algorithm works by training iteratively a Wasserstein generative adversarial network that models the target distribution of the uniform distribution on the set of counterexamples. WOGAN is an algorithm that trains generative models that act as test generators for runtime verification. The training is performed online without the need for a previous model or dataset. We also propose criteria to evaluate such test generators. We evaluate the trained generators on several well-known problems including the ARCH-COMP falsification benchmarks. Our experimental results indicate that generators trained by the WOGAN algorithm are as effective as state-of-the-art requirement falsification algorithms while producing tests that are as diverse as a sample from uniform random sampling. We conclude that WOGAN is a viable method to produce test generators automatically and that these test generators can generate multiple and diverse counterexamples for the runtime verification of cyber-physical systems.
Nested Deep Learning Model Towards A Foundation Model for Brain Signal Data
Authors: Fangyi Wei, Jiajie Mo, Kai Zhang, Haipeng Shen, Srikantan Nagarajan, Fei Jiang
Date: 2024-10-04 00:00:00
Tasks: Data Integration, EEG, model

Epilepsy affects around 50 million people globally. Electroencephalography (EEG) or Magnetoencephalography (MEG) based spike detection plays a crucial role in diagnosis and treatment. Manual spike identification is time-consuming and requires specialized training that further limits the number of qualified professionals. To ease the difficulty, various algorithmic approaches have been developed. However, the existing methods face challenges in handling varying channel configurations and in identifying the specific channels where the spikes originate. A novel Nested Deep Learning (NDL) framework is proposed to overcome these limitations. NDL applies a weighted combination of signals across all channels, ensuring adaptability to different channel setups, and allows clinicians to identify key channels more accurately. Through theoretical analysis and empirical validation on real EEG/MEG datasets, NDL is shown to improve prediction accuracy, achieve channel localization, support cross-modality data integration, and adapt to various neurophysiological applications.
Rapid optimization in high dimensional space by deep kernel learning augmented genetic algorithms
Authors: Mani Valleti, Aditya Raghavan, Sergei V. Kalinin
Date: 2024-10-04 00:00:00
Tasks: Bayesian Optimization, Management

Exploration of complex high-dimensional spaces presents significant challenges in fields such as molecular discovery, process optimization, and supply chain management. Genetic Algorithms (GAs), while offering significant power for creating new candidate spaces, often entail high computational demands due to the need for evaluation of each new proposed solution. On the other hand, Deep Kernel Learning (DKL) efficiently navigates the spaces of preselected candidate structures but lacks generative capabilities. This study introduces an approach that amalgamates the generative power of GAs to create new candidates with the efficiency of DKL-based surrogate models to rapidly ascertain the behavior of new candidate spaces. This DKL-GA framework can be further used to build Bayesian Optimization (BO) workflows. We demonstrate the effectiveness of this approach through the optimization of the FerroSIM model, showcasing its broad applicability to diverse challenges, including molecular discovery and battery charging optimization.
In-context Learning in Presence of Spurious Correlations
Authors: Hrayr Harutyunyan, Rafayel Darbinyan, Samvel Karapetyan, Hrant Khachatrian
Date: 2024-10-04 00:00:00
Tasks: In-Context Learning, Memorization

Large language models exhibit a remarkable capacity for in-context learning, where they learn to solve tasks given a few examples. Recent work has shown that transformers can be trained to perform simple regression tasks in-context. This work explores the possibility of training an in-context learner for classification tasks involving spurious features. We find that the conventional approach of training in-context learners is susceptible to spurious features. Moreover, when the meta-training dataset includes instances of only one task, the conventional approach leads to task memorization and fails to produce a model that leverages context for predictions. Based on these observations, we propose a novel technique to train such a learner for a given classification task. Remarkably, this in-context learner matches and sometimes outperforms strong methods like ERM and GroupDRO. However, unlike these algorithms, it does not generalize well to other tasks. We show that it is possible to obtain an in-context learner that generalizes to unseen tasks by training on a diverse dataset of synthetic in-context learning instances.
Can LLMs Generate Diverse Molecules? Towards Alignment with Structural Diversity
Authors: Hyosoon Jang, Yunhui Jang, Jaehyung Kim, Sungsoo Ahn
Date: 2024-10-04 00:00:00
Tasks: Diversity, Drug Discovery

Recent advancements in large language models (LLMs) have demonstrated impressive performance in molecular generation, which offers potential to accelerate drug discovery. However, the current LLMs overlook a critical requirement for drug discovery: proposing a diverse set of molecules. This diversity is essential for improving the chances of finding a viable drug, as it provides alternative molecules that may succeed where others fail in real-world validations. Nevertheless, the LLMs often output structurally similar molecules. While decoding schemes like diverse beam search may enhance textual diversity, this often does not align with molecular structural diversity. In response, we propose a new method for fine-tuning molecular generative LLMs to autoregressively generate a set of structurally diverse molecules, where each molecule is generated by conditioning on the previously generated molecules. Our approach consists of two stages: (1) supervised fine-tuning to adapt LLMs to autoregressively generate molecules in a sequence and (2) reinforcement learning to maximize structural diversity within the generated molecules. Our experiments show that the proposed approach enables LLMs to generate diverse molecules better than existing approaches for diverse sequence generation.
On Unsupervised Prompt Learning for Classification with Black-box Language Models
Authors: Zhen-Yu Zhang, Jiandong Zhang, Huaxiu Yao, Gang Niu, Masashi Sugiyama
Date: 2024-10-04 00:00:00
Tasks: In-Context Learning, Prompt Learning

Large language models (LLMs) have achieved impressive success in text-formatted learning problems, and most popular LLMs have been deployed in a black-box fashion. Meanwhile, fine-tuning is usually necessary for a specific downstream task to obtain better performance, and this functionality is provided by the owners of the black-box LLMs. To fine-tune a black-box LLM, labeled data are always required to adjust the model parameters. However, in many real-world applications, LLMs can label textual datasets with even better quality than skilled human annotators, motivating us to explore the possibility of fine-tuning black-box LLMs with unlabeled data. In this paper, we propose unsupervised prompt learning for classification with black-box LLMs, where the learning parameters are the prompt itself and the pseudo labels of unlabeled data. Specifically, the prompt is modeled as a sequence of discrete tokens, and every token has its own to-be-learned categorical distribution. On the other hand, for learning the pseudo labels, we are the first to consider the in-context learning (ICL) capabilities of LLMs: we first identify reliable pseudo-labeled data using the LLM, and then assign pseudo labels to other unlabeled data based on the prompt, allowing the pseudo-labeled data to serve as in-context demonstrations alongside the prompt. Those in-context demonstrations matter: previously, they are involved when the prompt is used for prediction while they are not involved when the prompt is trained; thus, taking them into account during training makes the prompt-learning and prompt-using stages more consistent. Experiments on benchmark datasets show the effectiveness of our proposed algorithm. After unsupervised prompt learning, we can use the pseudo-labeled dataset for further fine-tuning by the owners of the black-box LLMs.
Shrinking: Reconstruction of Parameterized Surfaces from Signed Distance Fields
Authors: Haotian Yin, Przemyslaw Musialski
Date: 2024-10-04 00:00:00

We propose a novel method for reconstructing explicit parameterized surfaces from Signed Distance Fields (SDFs), a widely used implicit neural representation (INR) for 3D surfaces. While traditional reconstruction methods like Marching Cubes extract discrete meshes that lose the continuous and differentiable properties of INRs, our approach iteratively contracts a parameterized initial sphere to conform to the target SDF shape, preserving differentiability and surface parameterization throughout. This enables downstream applications such as texture mapping, geometry processing, animation, and finite element analysis. Evaluated on the typical geometric shapes and parts of the ABC dataset, our method achieves competitive reconstruction quality, maintaining smoothness and differentiability crucial for advanced computer graphics and geometric deep learning applications.
Spatial-aware decision-making with ring attractors in reinforcement learning systems
Authors: Marcos Negre Saura, Richard Allmendinger, Theodore Papamarkou, Wei Pan
Date: 2024-10-04 00:00:00
Tasks: Decision Making, Reinforcement Learning (RL)

This paper explores the integration of ring attractors, a mathematical model inspired by neural circuit dynamics, into the reinforcement learning (RL) action selection process. Ring attractors, as specialized brain-inspired structures that encode spatial information and uncertainty, offer a biologically plausible mechanism to improve learning speed and predictive performance. They do so by explicitly encoding the action space, facilitating the organization of neural activity, and enabling the distribution of spatial representations across the neural network in the context of deep RL. The application of ring attractors in the RL action selection process involves mapping actions to specific locations on the ring and decoding the selected action based on neural activity. We investigate the application of ring attractors by both building them as exogenous models and integrating them as part of a Deep Learning policy algorithm. Our results show a significant improvement in state-of-the-art models for the Atari 100k benchmark. Notably, our integrated approach improves the performance of state-of-the-art models by half, representing a 53\% increase over selected baselines.
A Training-Free Conditional Diffusion Model for Learning Stochastic Dynamical Systems
Authors: Yanfang Liu, Yuan Chen, Dongbin Xiu, Guannan Zhang
Date: 2024-10-04 00:00:00
Tasks: Computational Efficiency

This study introduces a training-free conditional diffusion model for learning unknown stochastic differential equations (SDEs) using data. The proposed approach addresses key challenges in computational efficiency and accuracy for modeling SDEs by utilizing a score-based diffusion model to approximate their stochastic flow map. Unlike the existing methods, this technique is based on an analytically derived closed-form exact score function, which can be efficiently estimated by Monte Carlo method using the trajectory data, and eliminates the need for neural network training to learn the score function. By generating labeled data through solving the corresponding reverse ordinary differential equation, the approach enables supervised learning of the flow map. Extensive numerical experiments across various SDE types, including linear, nonlinear, and multi-dimensional systems, demonstrate the versatility and effectiveness of the method. The learned models exhibit significant improvements in predicting both short-term and long-term behaviors of unknown stochastic systems, often surpassing baseline methods like GANs in estimating drift and diffusion coefficients.
Horizon-Length Prediction: Advancing Fill-in-the-Middle Capabilities for Code Generation with Lookahead Planning
Authors: Yifeng Ding, Hantian Ding, Shiqi Wang, Qing Sun, Varun Kumar, Zijian Wang
Date: 2024-10-04 00:00:00
Tasks: Code Completion, Code Generation

Fill-in-the-Middle (FIM) has become integral to code language models, enabling generation of missing code given both left and right contexts. However, the current FIM training paradigm, which reorders original training sequences and then performs regular next-token prediction (NTP), often leads to models struggling to generate content that aligns smoothly with the surrounding context. Crucially, while existing works rely on rule-based post-processing to circumvent this weakness, such methods are not practically usable in open-domain code completion tasks as they depend on restrictive, dataset-specific assumptions (e.g., generating the same number of lines as in the ground truth). Moreover, model performance on FIM tasks deteriorates significantly without these unrealistic assumptions. We hypothesize that NTP alone is insufficient for models to learn effective planning conditioned on the distant right context, a critical factor for successful code infilling. To overcome this, we propose Horizon-Length Prediction (HLP), a novel training objective that teaches models to predict the number of remaining middle tokens (i.e., horizon length) at each step. HLP advances FIM with lookahead planning, enabling models to inherently learn infilling boundaries for arbitrary left and right contexts without relying on dataset-specific post-processing. Our evaluation across different models and sizes shows that HLP significantly improves FIM performance by up to 24% relatively on diverse benchmarks, across file-level and repository-level, and without resorting to unrealistic post-processing methods. Furthermore, the enhanced planning capability gained through HLP boosts model performance on code reasoning. Importantly, HLP only incurs negligible training overhead and no additional inference cost, ensuring its practicality for real-world scenarios.
Forest Proximities for Time Series
Authors: Ben Shaw, Jake Rhodes, Soukaina Filali Boubrahimi, Kevin R. Moon
Date: 2024-10-04 00:00:00
Tasks: Time Series, Time Series Classification

RF-GAP has recently been introduced as an improved random forest proximity measure. In this paper, we present PF-GAP, an extension of RF-GAP proximities to proximity forests, an accurate and efficient time series classification model. We use the forest proximities in connection with Multi-Dimensional Scaling to obtain vector embeddings of univariate time series, comparing the embeddings to those obtained using various time series distance measures. We also use the forest proximities alongside Local Outlier Factors to investigate the connection between misclassified points and outliers, comparing with nearest neighbor classifiers which use time series distance measures. We show that the forest proximities seem to exhibit a stronger connection between misclassified points and outliers than nearest neighbor classifiers.
UNComp: Uncertainty-Aware Long-Context Compressor for Efficient Large Language Model Inference
Authors: Jing Xiong, Jianghan Shen, Fanghua Ye, Chaofan Tao, Zhongwei Wan, Jianqiao Lu, Xun Wu, Chuanyang Zheng, Zhijiang Guo, Lingpeng Kong, Ngai Wong
Date: 2024-10-04 00:00:00
Tasks: Language Modeling, Language Modelling, Large Language Model

Deploying large language models (LLMs) is challenging due to their high memory and computational demands, especially during long-context inference. While key-value (KV) caching accelerates inference by reusing previously computed keys and values, it also introduces significant memory overhead. Existing KV cache compression methods such as eviction and merging typically compress the KV cache after it is generated and overlook the eviction of hidden states, failing to improve the speed of the prefilling stage. Additionally, applying a uniform compression rate across different attention heads can harm crucial retrieval heads in needle-in-a-haystack tasks due to excessive compression. In this paper, we propose UNComp, an uncertainty-aware compression scheme that leverages matrix entropy to estimate model uncertainty across layers and heads at the token sequence level. By grouping layers and heads based on their uncertainty, UNComp adaptively compresses both the hidden states and the KV cache. Our method achieves a 1.6x speedup in the prefilling stage and reduces the KV cache to 4.74% of its original size, resulting in a 6.4x increase in throughput and a 1.4x speedup in inference with only a 1.41% performance loss. Remarkably, in needle-in-a-haystack tasks, UNComp outperforms the full-size KV cache even when compressed to 9.38% of its original size. Our approach offers an efficient, training-free Grouped-Query Attention paradigm that can be seamlessly integrated into existing KV cache schemes.
Optimization Proxies using Limited Labeled Data and Training Time -- A Semi-Supervised Bayesian Neural Network Approach
Authors: Parikshit Pareek, Abhijith Jayakumar, Kaarthik Sundar, Deepjyoti Deka, Sidhant Misra
Date: 2024-10-04 00:00:00
Tasks: Bayesian Inference, Management, Variational Inference

Constrained optimization problems arise in various engineering systems such as inventory management and power grids. Standard deep neural network (DNN) based machine learning proxies are ineffective in practical settings where labeled data is scarce and training times are limited. We propose a semi-supervised Bayesian Neural Networks (BNNs) based optimization proxy for this complex regime, wherein training commences in a sandwiched fashion, alternating between a supervised learning step for minimizing cost, and an unsupervised learning step for enforcing constraint feasibility. We show that the proposed semi-supervised BNN outperforms DNN architectures on important non-convex constrained optimization problems from energy network operations, achieving up to a tenfold reduction in expected maximum equality gap and halving the inequality gaps. Further, the BNN's ability to provide posterior samples is leveraged to construct practically meaningful probabilistic confidence bounds on performance using a limited validation data, unlike prior methods. The implementation code for this study is available at: https://github.com/kaarthiksundar/BNN-OPF/.
MetaOOD: Automatic Selection of OOD Detection Models
Authors: Yuehan Qin, Yichi Zhang, Yi Nian, Xueying Ding, Yue Zhao
Date: 2024-10-04 00:00:00
Tasks: Autonomous Driving, Meta-Learning, Out of Distribution (OOD) Detection

How can we automatically select an out-of-distribution (OOD) detection model for various underlying tasks? This is crucial for maintaining the reliability of open-world applications by identifying data distribution shifts, particularly in critical domains such as online transactions, autonomous driving, and real-time patient diagnosis. Despite the availability of numerous OOD detection methods, the challenge of selecting an optimal model for diverse tasks remains largely underexplored, especially in scenarios lacking ground truth labels. In this work, we introduce MetaOOD, the first zero-shot, unsupervised framework that utilizes meta-learning to automatically select an OOD detection model. As a meta-learning approach, MetaOOD leverages historical performance data of existing methods across various benchmark OOD datasets, enabling the effective selection of a suitable model for new datasets without the need for labeled data at the test time. To quantify task similarities more accurately, we introduce language model-based embeddings that capture the distinctive OOD characteristics of both datasets and detection models. Through extensive experimentation with 24 unique test dataset pairs to choose from among 11 OOD detection models, we demonstrate that MetaOOD significantly outperforms existing methods and only brings marginal time overhead. Our results, validated by Wilcoxon statistical tests, show that MetaOOD surpasses a diverse group of 11 baselines, including established OOD detectors and advanced unsupervised selection methods.