pwc-archive/papers-with-abstracts huggingface dataset:
Establishing baselines for generative discovery of inorganic crystals
Authors: Nathan J. Szymanski, Christopher J. Bartel
Date: 2025-01-04 00:00:00
Tasks: Band Gap, Language Modeling, Language Modelling, Large Language Model

Generative artificial intelligence offers a promising avenue for materials discovery, yet its advantages over traditional methods remain unclear. In this work, we introduce and benchmark two baseline approaches - random enumeration of charge-balanced prototypes and data-driven ion exchange of known compounds - against three generative models: a variational autoencoder, a large language model, and a diffusion model. Our results show that established methods such as ion exchange perform comparably well in generating stable materials, although many of these materials tend to closely resemble known compounds. In contrast, generative models excel at proposing novel structural frameworks and, when sufficient training data is available, can more effectively target properties such as electronic band gap and bulk modulus while maintaining a high stability rate. To enhance the performance of both the baseline and generative approaches, we implement a post-generation screening step in which all proposed structures are passed through stability and property filters from pre-trained machine learning models including universal interatomic potentials. This low-cost filtering step leads to substantial improvement in the success rates of all methods, remains computationally efficient, and ultimately provides a practical pathway toward more effective generative strategies for materials discovery.
Effective LLM-Driven Code Generation with Pythoness
Authors: Kyla H. Levin, Kyle Gwilt, Emery D. Berger, Stephen N. Freund
Date: 2025-01-03 00:00:00
Tasks: Code Generation

The advent of large language models (LLMs) has paved the way for a new era of programming tools with both significant capabilities and risks, as the generated code lacks guarantees of correctness and reliability. Developers using LLMs currently face the difficult task of optimizing, integrating, and maintaining code generated by AI. We propose an embedded domain-specific language (DSL), Pythoness, to address those challenges. In Pythoness, developers program with LLMs at a higher level of abstraction. Rather than interacting directly with generated code, developers using Pythoness operate at the level of behavioral specifications when writing functions, classes, or an entire program. These specifications can take the form of unit tests and property-based tests, which may be expressed formally or in natural language. Guided by these specifications, Pythoness generates code that both passes the tests and can be continuously checked during execution. We posit that the Pythoness approach lets developers harness the full potential of LLMs for code generation while substantially mitigating their inherent risks. We describe our current prototype implementation of Pythoness and demonstrate that it can successfully leverage a combination of tests and code generation to yield higher quality code than specifications alone.
AVTrustBench: Assessing and Enhancing Reliability and Robustness in Audio-Visual LLMs
Authors: Sanjoy Chowdhury, Sayan Nag, Subhrajyoti Dasgupta, Yaoting Wang, Mohamed Elhoseiny, Ruohan Gao, Dinesh Manocha
Date: 2025-01-03 00:00:00
Tasks: Adversarial Attack, Diagnostic

With the rapid advancement of Multi-modal Large Language Models (MLLMs), several diagnostic benchmarks have recently been developed to assess these models' multi-modal reasoning proficiency. However, these benchmarks are restricted to assessing primarily the visual aspect and do not examine the holistic audio-visual (AV) understanding. Moreover, currently, there are no benchmarks that investigate the capabilities of AVLLMs to calibrate their responses when presented with perturbed inputs. To this end, we introduce Audio-Visual Trustworthiness assessment Benchmark (AVTrustBench), comprising 600K samples spanning over 9 meticulously crafted tasks, evaluating the capabilities of AVLLMs across three distinct dimensions: Adversarial attack, Compositional reasoning, and Modality-specific dependency. Using our benchmark we extensively evaluate 13 state-of-the-art AVLLMs. The findings reveal that the majority of existing models fall significantly short of achieving human-like comprehension, offering valuable insights for future research directions. To alleviate the limitations in the existing approaches, we further propose a robust, model-agnostic calibrated audio-visual preference optimization based training strategy CAVPref, obtaining a gain up to 30.19% across all 9 tasks. We will publicly release our code and benchmark to facilitate future research in this direction.
A hybrid marketplace of ideas
Authors: Tomer Jordi Chaffer, Dontrail Cotlage, Justin Goldston
Date: 2025-01-03 00:00:00

The convergence of humans and artificial intelligence systems introduces new dynamics into the cultural and intellectual landscape. Complementing emerging cultural evolution concepts such as machine culture, AI agents represent a significant techno-sociological development, particularly within the anthropological study of Web3 as a community focused on decentralization through blockchain. Despite their growing presence, the cultural significance of AI agents remains largely unexplored in academic literature. Toward this end, we conceived hybrid netnography, a novel interdisciplinary approach that examines the cultural and intellectual dynamics within digital ecosystems by analyzing the interactions and contributions of both human and AI agents as co-participants in shaping narratives, ideas, and cultural artifacts. We argue that, within the Web3 community on the social media platform X, these agents challenge traditional notions of participation and influence in public discourse, creating a hybrid marketplace of ideas, a conceptual space where human and AI generated ideas coexist and compete for attention. We examine the current state of AI agents in idea generation, propagation, and engagement, positioning their role as cultural agents through the lens of memetics and encouraging further inquiry into their cultural and societal impact. Additionally, we address the implications of this paradigm for privacy, intellectual property, and governance, highlighting the societal and legal challenges of integrating AI agents into the hybrid marketplace of ideas.
Relaxation-assisted reverse annealing on nonnegative/binary matrix factorization
Authors: Renichiro Haba, Masayuki Ohzeki, Kazuyuki Tanaka
Date: 2025-01-03 00:00:00
Tasks: Combinatorial Optimization

Quantum annealing has garnered significant attention as meta-heuristics inspired by quantum physics for combinatorial optimization problems. Among its many applications, nonnegative/binary matrix factorization stands out for its complexity and relevance in unsupervised machine learning. The use of reverse annealing, a derivative procedure of quantum annealing to prioritize the search in a vicinity under a given initial state, helps improve its optimization performance in matrix factorization. This study proposes an improved strategy that integrates reverse annealing with a linear programming relaxation technique. Using relaxed solutions as the initial configuration for reverse annealing, we demonstrate improvements in optimization performance comparable to the exact optimization methods. Our experiments on facial image datasets show that our method provides better convergence than known reverse annealing methods. Furthermore, we investigate the effectiveness of relaxation-based initialization methods on randomized datasets, demonstrating a relationship between the relaxed solution and the optimal solution. This research underscores the potential of combining reverse annealing and classical optimization strategies to enhance optimization performance.
Siamese Networks for Cat Re-Identification: Exploring Neural Models for Cat Instance Recognition
Authors: Tobias Trein, Luan Fonseca Garcia
Date: 2025-01-03 00:00:00
Tasks: Image Augmentation, Triplet

Street cats in urban areas often rely on human intervention for survival, leading to challenges in population control and welfare management. In April 2023, Hello Inc., a Chinese urban mobility company, launched the Hello Street Cat initiative to address these issues. The project deployed over 21,000 smart feeding stations across 14 cities in China, integrating livestreaming cameras and treat dispensers activated through user donations. It also promotes the Trap-Neuter-Return (TNR) method, supported by a community-driven platform, HelloStreetCatWiki, where volunteers catalog and identify cats. However, manual identification is inefficient and unsustainable, creating a need for automated solutions. This study explores Deep Learning-based models for re-identifying street cats in the Hello Street Cat initiative. A dataset of 2,796 images of 69 cats was used to train Siamese Networks with EfficientNetB0, MobileNet and VGG16 as base models, evaluated under contrastive and triplet loss functions. VGG16 paired with contrastive loss emerged as the most effective configuration, achieving up to 97% accuracy and an F1 score of 0.9344 during testing. The approach leverages image augmentation and dataset refinement to overcome challenges posed by limited data and diverse visual variations. These findings underscore the potential of automated cat re-identification to streamline population monitoring and welfare efforts. By reducing reliance on manual processes, the method offers a scalable and reliable solution for communitydriven initiatives. Future research will focus on expanding datasets and developing real-time implementations to enhance practicality in large-scale deployments.
Online Detection of Water Contamination Under Concept Drift
Authors: Jin Li, Kleanthis Malialis, Stelios G. Vrachimis, Marios M. Polycarpou
Date: 2025-01-03 00:00:00
Tasks: Drift Detection

Water Distribution Networks (WDNs) are vital infrastructures, and contamination poses serious public health risks. Harmful substances can interact with disinfectants like chlorine, making chlorine monitoring essential for detecting contaminants. However, chlorine sensors often become unreliable and require frequent calibration. This study introduces the Dual-Threshold Anomaly and Drift Detection (AD&DD) method, an unsupervised approach combining a dual-threshold drift detection mechanism with an LSTM-based Variational Autoencoder(LSTM-VAE) for real-time contamination detection. Tested on two realistic WDNs, AD&DD effectively identifies anomalies with sensor offsets as concept drift, and outperforms other methods. A proposed decentralized architecture enables accurate contamination detection and localization by deploying AD&DD on selected nodes.
On the Statistical Complexity for Offline and Low-Adaptive Reinforcement Learning with Structures
Authors: Ming Yin, Mengdi Wang, Yu-Xiang Wang
Date: 2025-01-03 00:00:00
Tasks: Offline RL, Reinforcement Learning (RL)

This article reviews the recent advances on the statistical foundation of reinforcement learning (RL) in the offline and low-adaptive settings. We will start by arguing why offline RL is the appropriate model for almost any real-life ML problems, even if they have nothing to do with the recent AI breakthroughs that use RL. Then we will zoom into two fundamental problems of offline RL: offline policy evaluation (OPE) and offline policy learning (OPL). It may be surprising to people that tight bounds for these problems were not known even for tabular and linear cases until recently. We delineate the differences between worst-case minimax bounds and instance-dependent bounds. We also cover key algorithmic ideas and proof techniques behind near-optimal instance-dependent methods in OPE and OPL. Finally, we discuss the limitations of offline RL and review a burgeoning problem of \emph{low-adaptive exploration} which addresses these limitations by providing a sweet middle ground between offline and online RL.
The interplay between domain specialization and model size
Authors: Roseval Malaquias Junior, Ramon Pires, Thales Sales Almeida, Kenzo Sakiyama, Roseli A. F. Romero, Rodrigo Nogueira
Date: 2025-01-03 00:00:00

Scaling laws for language models have often focused on finding the optimal model size and token count for training from scratch. However, achieving this optimal balance requires significant compute resources due to the extensive data demands when training models from randomly-initialized weights. Continued pretraining offers a cost-effective alternative, leveraging the compute investment from pretrained models to incorporate new knowledge without requiring extensive new data. Recent findings suggest that data quality influences constants in scaling laws, thereby altering the optimal parameter-token allocation ratio. Building on this insight, we investigate the interplay between domain specialization and model size during continued pretraining under compute-constrained scenarios. Our goal is to identify an optimal training regime for this scenario and detect patterns in this interplay that can be generalized across different model sizes and domains. To compare general and specialized training, we filtered a web-based dataset to extract data from three domains: legal, medical, and accounting. We pretrained models with 1.5B, 3B, 7B, and 14B parameters on both the unfiltered and filtered datasets, then evaluated their performance on domain-specific exams. Results show that as model size increases, specialized models outperform general models while requiring less training compute. Additionally, their growing compute efficiency leads to reduced forgetting of previously learned knowledge.
ArtCrafter: Text-Image Aligning Style Transfer via Embedding Reframing
Authors: Nisha Huang, Kaer Huang, Yifan Pu, Jiangshan Wang, Jie Guo, Yiqiang Yan, Xiu Li, Tong-Yee Lee
Date: 2025-01-03 00:00:00
Tasks: Diversity, Style Transfer

Recent years have witnessed significant advancements in text-guided style transfer, primarily attributed to innovations in diffusion models. These models excel in conditional guidance, utilizing text or images to direct the sampling process. However, despite their capabilities, direct conditional guidance approaches often face challenges in balancing the expressiveness of textual semantics with the diversity of output results while capturing stylistic features. To address these challenges, we introduce ArtCrafter, a novel framework for text-to-image style transfer. Specifically, we introduce an attention-based style extraction module, meticulously engineered to capture the subtle stylistic elements within an image. This module features a multi-layer architecture that leverages the capabilities of perceiver attention mechanisms to integrate fine-grained information. Additionally, we present a novel text-image aligning augmentation component that adeptly balances control over both modalities, enabling the model to efficiently map image and text embeddings into a shared feature space. We achieve this through attention operations that enable smooth information flow between modalities. Lastly, we incorporate an explicit modulation that seamlessly blends multimodal enhanced embeddings with original embeddings through an embedding reframing design, empowering the model to generate diverse outputs. Extensive experiments demonstrate that ArtCrafter yields impressive results in visual stylization, exhibiting exceptional levels of stylistic intensity, controllability, and diversity.
METAGENE-1: Metagenomic Foundation Model for Pandemic Monitoring
Authors: Ollie Liu, Sami Jaghouar, Johannes Hagemann, Shangshang Wang, Jason Wiemels, Jeff Kaufman, Willie Neiswanger
Date: 2025-01-03 00:00:00
Tasks: model

We pretrain METAGENE-1, a 7-billion-parameter autoregressive transformer model, which we refer to as a metagenomic foundation model, on a novel corpus of diverse metagenomic DNA and RNA sequences comprising over 1.5 trillion base pairs. This dataset is sourced from a large collection of human wastewater samples, processed and sequenced using deep metagenomic (next-generation) sequencing methods. Unlike genomic models that focus on individual genomes or curated sets of specific species, the aim of METAGENE-1 is to capture the full distribution of genomic information present within this wastewater, to aid in tasks relevant to pandemic monitoring and pathogen detection. We carry out byte-pair encoding (BPE) tokenization on our dataset, tailored for metagenomic sequences, and then pretrain our model. In this paper, we first detail the pretraining dataset, tokenization strategy, and model architecture, highlighting the considerations and design choices that enable the effective modeling of metagenomic data. We then show results of pretraining this model on our metagenomic dataset, providing details about our losses, system metrics, and training stability over the course of pretraining. Finally, we demonstrate the performance of METAGENE-1, which achieves state-of-the-art results on a set of genomic benchmarks and new evaluations focused on human-pathogen detection and genomic sequence embedding, showcasing its potential for public health applications in pandemic monitoring, biosurveillance, and early detection of emerging health threats.
Advancing Pancreatic Cancer Prediction with a Next Visit Token Prediction Head on top of Med-BERT
Authors: Jianping He, Laila Rasmy, Degui Zhi, Cui Tao
Date: 2025-01-03 00:00:00
Tasks: Binary Classification, Disease Prediction, Prediction

Background: Recently, numerous foundation models pretrained on extensive data have demonstrated efficacy in disease prediction using Electronic Health Records (EHRs). However, there remains some unanswered questions on how to best utilize such models especially with very small fine-tuning cohorts. Methods: We utilized Med-BERT, an EHR-specific foundation model, and reformulated the disease binary prediction task into a token prediction task and a next visit mask token prediction task to align with Med-BERT's pretraining task format in order to improve the accuracy of pancreatic cancer (PaCa) prediction in both few-shot and fully supervised settings. Results: The reformulation of the task into a token prediction task, referred to as Med-BERT-Sum, demonstrates slightly superior performance in both few-shot scenarios and larger data samples. Furthermore, reformulating the prediction task as a Next Visit Mask Token Prediction task (Med-BERT-Mask) significantly outperforms the conventional Binary Classification (BC) prediction task (Med-BERT-BC) by 3% to 7% in few-shot scenarios with data sizes ranging from 10 to 500 samples. These findings highlight that aligning the downstream task with Med-BERT's pretraining objectives substantially enhances the model's predictive capabilities, thereby improving its effectiveness in predicting both rare and common diseases. Conclusion: Reformatting disease prediction tasks to align with the pretraining of foundation models enhances prediction accuracy, leading to earlier detection and timely intervention. This approach improves treatment effectiveness, survival rates, and overall patient outcomes for PaCa and potentially other cancers.
Classifier-Guided Captioning Across Modalities
Authors: Ariel Shaulov, Tal Shaharabany, Eitan Shaar, Gal Chechik, Lior Wolf
Date: 2025-01-03 00:00:00
Tasks: Audio captioning, Video Captioning, Zero-shot Audio Captioning

Most current captioning systems use language models trained on data from specific settings, such as image-based captioning via Amazon Mechanical Turk, limiting their ability to generalize to other modality distributions and contexts. This limitation hinders performance in tasks like audio or video captioning, where different semantic cues are needed. Addressing this challenge is crucial for creating more adaptable and versatile captioning frameworks applicable across diverse real-world contexts. In this work, we introduce a method to adapt captioning networks to the semantics of alternative settings, such as capturing audibility in audio captioning, where it is crucial to describe sounds and their sources. Our framework consists of two main components: (i) a frozen captioning system incorporating a language model (LM), and (ii) a text classifier that guides the captioning system. The classifier is trained on a dataset automatically generated by GPT-4, using tailored prompts specifically designed to enhance key aspects of the generated captions. Importantly, the framework operates solely during inference, eliminating the need for further training of the underlying captioning model. We evaluate the framework on various models and modalities, with a focus on audio captioning, and report promising results. Notably, when combined with an existing zero-shot audio captioning system, our framework improves its quality and sets state-of-the-art performance in zero-shot audio captioning.
MRG: A Multi-Robot Manufacturing Digital Scene Generation Method Using Multi-Instance Point Cloud Registration
Authors: Songjie Han, Yinhua Liu, Yanzheng Li, Hua Chen, Dongmei Yang
Date: 2025-01-03 00:00:00
Tasks: Industrial Robots, Point Cloud Registration, Point Cloud Segmentation, Scene Generation

A high-fidelity digital simulation environment is crucial for accurately replicating physical operational processes. However, inconsistencies between simulation and physical environments result in low confidence in simulation outcomes, limiting their effectiveness in guiding real-world production. Unlike the traditional step-by-step point cloud "segmentation-registration" generation method, this paper introduces, for the first time, a novel Multi-Robot Manufacturing Digital Scene Generation (MRG) method that leverages multi-instance point cloud registration, specifically within manufacturing scenes. Tailored to the characteristics of industrial robots and manufacturing settings, an instance-focused transformer module is developed to delineate instance boundaries and capture correlations between local regions. Additionally, a hypothesis generation module is proposed to extract target instances while preserving key features. Finally, an efficient screening and optimization algorithm is designed to refine the final registration results. Experimental evaluations on the Scan2CAD and Welding-Station datasets demonstrate that: (1) the proposed method outperforms existing multi-instance point cloud registration techniques; (2) compared to state-of-the-art methods, the Scan2CAD dataset achieves improvements in MR and MP by 12.15% and 17.79%, respectively; and (3) on the Welding-Station dataset, MR and MP are enhanced by 16.95% and 24.15%, respectively. This work marks the first application of multi-instance point cloud registration in manufacturing scenes, significantly advancing the precision and reliability of digital simulation environments for industrial applications.