Daily Papers

Hit identification is a central challenge in early drug discovery, traditionally requiring substantial experimental resources. Recent advances in artificial intelligence, particularly large language models (LLMs), have enabled virtual screening methods that reduce costs and improve efficiency. However, the growing complexity of these tools has limited their accessibility to wet-lab researchers. Multi-agent systems offer a promising solution by combining the interpretability of LLMs with the precision of specialized models and tools. In this work, we present MADD, a multi-agent system that builds and executes customized hit identification pipelines from natural language queries. MADD employs four coordinated agents to handle key subtasks in de novo compound generation and screening. We evaluate MADD across seven drug discovery cases and demonstrate its superior performance compared to existing LLM-based solutions. Using MADD, we pioneer the application of AI-first drug design to five biological targets and release the identified hit molecules. Finally, we introduce a new benchmark of query-molecule pairs and docking scores for over three million compounds to contribute to the agentic future of drug design.

Finding new drugs is getting harder and harder. One of the hopes of drug discovery is to use machine learning models to predict molecular properties. That is why models for molecular property prediction are being developed and tested on benchmarks such as MoleculeNet. However, existing benchmarks are unrealistic and are too different from applying the models in practice. We have created a new practical Lo-Hi benchmark consisting of two tasks: Lead Optimization (Lo) and Hit Identification (Hi), corresponding to the real drug discovery process. For the Hi task, we designed a novel molecular splitting algorithm that solves the Balanced Vertex Minimum k-Cut problem. We tested state-of-the-art and classic ML models, revealing which works better under practical settings. We analyzed modern benchmarks and showed that they are unrealistic and overoptimistic. Review: https://openreview.net/forum?id=H2Yb28qGLV Lo-Hi benchmark: https://github.com/SteshinSS/lohi_neurips2023 Lo-Hi splitter library: https://github.com/SteshinSS/lohi_splitter

This article explores deep learning models for the automatic identification of registers - text varieties such as news reports and discussion forums - in web-based datasets across 16 languages. Identifying web registers, or genres, is crucial for understanding the content of web-scale datasets, which have become essential in corpus and computational linguistics. Despite recent advances, the full potential of register classifiers in the noisy, unrestricted web remains largely unexplored, particularly in multilingual settings. We experiment with various deep learning models using the Multilingual CORE corpora, newly introduced in this article, which includes 16 languages annotated with a detailed, hierarchical taxonomy of 25 registers designed to cover the entire web. Our classifiers achieve state-of-the-art results using a multi-label approach, demonstrating that competitive performance is possible using a relatively complex register taxonomy. However, all models hit a performance ceiling at approximately 80% F1 score, which we attribute to the non-discrete nature of web registers and the inherent uncertainty in labeling some documents. By pruning ambiguous examples, we enhance model performance to over 90%. Additionally, multilingual models consistently outperform monolingual ones, especially benefiting languages with fewer training examples and smaller registers. Although a zero-shot setting reduces performance by an average of 7%, these drops are not correlated with specific registers or languages. Instead, we find that registers are surprisingly similar across languages.

In this study, a novel machine learning approach was used to classify three types of synoptic weather events in Taiwan area from 2001 to 2010. We used reanalysis data with three machine learning algorithms to recognize weather systems and evaluated their performance. Overall, the classifiers successfully identified 52-83% of weather events (hit rate), which is higher than the performance of traditional objective methods. The results showed that the machine learning approach gave low false alarm rate in general, while the support vector machine (SVM) with more principal components of reanalysis data had higher hit rate on all tested weather events. The sensitivity tests of grid data resolution indicated that the differences between the high- and low-resolution datasets are limited, which implied that the proposed method can achieve reasonable performance in weather forecasting with minimal resources. By identifying daily weather systems in historical reanalysis data, this method can be used to study long-term weather changes, to monitor climatological-scale variations, and to provide a better estimate of climate projections. Furthermore, this method can also serve as an alternative to model output statistics and potentially be used for synoptic weather forecasting.

Recent advancements in Large Language Models (LLMs) and Vision-Language Models (VLMs) have sparked significant interest in developing GUI visual agents. We introduce MONDAY (Mobile OS Navigation Task Dataset for Agents from YouTube), a large-scale dataset of 313K annotated frames from 20K instructional videos capturing diverse real-world mobile OS navigation across multiple platforms. Models that include MONDAY in their pre-training phases demonstrate robust cross-platform generalization capabilities, consistently outperforming models trained on existing single OS datasets while achieving an average performance gain of 18.11%p on an unseen mobile OS platform. To enable continuous dataset expansion as mobile platforms evolve, we present an automated framework that leverages publicly available video content to create comprehensive task datasets without manual annotation. Our framework comprises robust OCR-based scene detection (95.04% F1score), near-perfect UI element detection (99.87% hit ratio), and novel multi-step action identification to extract reliable action sequences across diverse interface configurations. We contribute both the MONDAY dataset and our automated collection framework to facilitate future research in mobile OS navigation.

Record companies invest billions of dollars in new talent around the globe each year. Gaining insight into what actually makes a hit song would provide tremendous benefits for the music industry. In this research we tackle this question by focussing on the dance hit song classification problem. A database of dance hit songs from 1985 until 2013 is built, including basic musical features, as well as more advanced features that capture a temporal aspect. A number of different classifiers are used to build and test dance hit prediction models. The resulting best model has a good performance when predicting whether a song is a "top 10" dance hit versus a lower listed position.

We present the HIT-UAV dataset, a high-altitude infrared thermal dataset for object detection applications on Unmanned Aerial Vehicles (UAVs). The dataset comprises 2,898 infrared thermal images extracted from 43,470 frames in hundreds of videos captured by UAVs in various scenarios including schools, parking lots, roads, and playgrounds. Moreover, the HIT-UAV provides essential flight data for each image, such as flight altitude, camera perspective, date, and daylight intensity. For each image, we have manually annotated object instances with bounding boxes of two types (oriented and standard) to tackle the challenge of significant overlap of object instances in aerial images. To the best of our knowledge, the HIT-UAV is the first publicly available high-altitude UAV-based infrared thermal dataset for detecting persons and vehicles. We have trained and evaluated well-established object detection algorithms on the HIT-UAV. Our results demonstrate that the detection algorithms perform exceptionally well on the HIT-UAV compared to visual light datasets since infrared thermal images do not contain significant irrelevant information about objects. We believe that the HIT-UAV will contribute to various UAV-based applications and researches. The dataset is freely available at https://github.com/suojiashun/HIT-UAV-Infrared-Thermal-Dataset.

The escalating rates of gun-related violence and mass shootings represent a significant threat to public safety. Timely and accurate information for law enforcement agencies is crucial in mitigating these incidents. Current commercial gunshot detection systems, while effective, often come with prohibitive costs. This research explores a cost-effective alternative by leveraging acoustic analysis of gunshot recordings, potentially obtainable from ubiquitous devices like cell phones, to not only detect gunshots but also classify the type of firearm used. This paper details a study on deciphering gun type hierarchies using a curated dataset of 3459 recordings. We investigate the fundamental acoustic characteristics of gunshots, including muzzle blasts and shockwaves, which vary based on firearm type, ammunition, and shooting direction. We propose and evaluate machine learning frameworks, including Support Vector Machines (SVMs) as a baseline and a more advanced Convolutional Neural Network (CNN) architecture for joint gunshot detection and gun type classification. Results indicate that our deep learning approach achieves a mean average precision (mAP) of 0.58 on clean labeled data, outperforming the SVM baseline (mAP 0.39). Challenges related to data quality, environmental noise, and the generalization capabilities when using noisy web-sourced data (mAP 0.35) are also discussed. The long-term vision is to develop a highly accurate, real-time system deployable on common recording devices, significantly reducing detection costs and providing critical intelligence to first responders.

In this study, we approached the Hit Song Prediction problem, which aims to predict which songs will become Billboard hits. We gathered a dataset of nearly 18500 hit and non-hit songs and extracted their audio features using the Spotify Web API. We test four machine-learning models on our dataset. We were able to predict the Billboard success of a song with approximately 86\% accuracy. The most succesful algorithms were Random Forest and Support Vector Machine.

Transformer-based visual trackers have demonstrated significant progress owing to their superior modeling capabilities. However, existing trackers are hampered by low speed, limiting their applicability on devices with limited computational power. To alleviate this problem, we propose HiT, a new family of efficient tracking models that can run at high speed on different devices while retaining high performance. The central idea of HiT is the Bridge Module, which bridges the gap between modern lightweight transformers and the tracking framework. The Bridge Module incorporates the high-level information of deep features into the shallow large-resolution features. In this way, it produces better features for the tracking head. We also propose a novel dual-image position encoding technique that simultaneously encodes the position information of both the search region and template images. The HiT model achieves promising speed with competitive performance. For instance, it runs at 61 frames per second (fps) on the Nvidia Jetson AGX edge device. Furthermore, HiT attains 64.6% AUC on the LaSOT benchmark, surpassing all previous efficient trackers.

Generative models have enabled the creation of contents that are indistinguishable from those taken from nature. Open-source development of such models raised concerns about the risks of their misuse for malicious purposes. One potential risk mitigation strategy is to attribute generative models via fingerprinting. Current fingerprinting methods exhibit a significant tradeoff between robust attribution accuracy and generation quality while lacking design principles to improve this tradeoff. This paper investigates the use of latent semantic dimensions as fingerprints, from where we can analyze the effects of design variables, including the choice of fingerprinting dimensions, strength, and capacity, on the accuracy-quality tradeoff. Compared with previous SOTA, our method requires minimum computation and is more applicable to large-scale models. We use StyleGAN2 and the latent diffusion model to demonstrate the efficacy of our method.

Authorship identification has proven unsettlingly effective in inferring the identity of the author of an unsigned document, even when sensitive personal information has been carefully omitted. In the digital era, individuals leave a lasting digital footprint through their written content, whether it is posted on social media, stored on their employer's computers, or located elsewhere. When individuals need to communicate publicly yet wish to remain anonymous, there is little available to protect them from unwanted authorship identification. This unprecedented threat to privacy is evident in scenarios such as whistle-blowing. Proposed defenses against authorship identification attacks primarily aim to obfuscate one's writing style, thereby making it unlinkable to their pre-existing writing, while concurrently preserving the original meaning and grammatical integrity. The presented work offers a comprehensive review of the advancements in this research area spanning over the past two decades and beyond. It emphasizes the methodological frameworks of modification and generation-based strategies devised to evade authorship identification attacks, highlighting joint efforts from the differential privacy community. Limitations of current research are discussed, with a spotlight on open challenges and potential research avenues.

Biometric identification is a reliable method to verify individuals based on their unique physical or behavioral traits, offering a secure alternative to traditional methods like passwords or PINs. This study focuses on ear biometric identification, exploiting its distinctive features for enhanced accuracy, reliability, and usability. While past studies typically investigate face recognition and fingerprint analysis, our research demonstrates the effectiveness of ear biometrics in overcoming limitations such as variations in facial expressions and lighting conditions. We utilized two datasets: AMI (700 images from 100 individuals) and EarNV1.0 (28,412 images from 164 individuals). To improve the accuracy and robustness of our ear biometric identification system, we applied various techniques including data preprocessing and augmentation. Our models achieved a testing accuracy of 99.35% on the AMI Dataset and 98.1% on the EarNV1.0 dataset, showcasing the effectiveness of our approach in precisely identifying individuals based on ear biometric characteristics.

This article introduces a novel approach to shuttlecock hitting event detection. Instead of depending on generic methods, we capture the hitting action of players by reasoning over a sequence of images. To learn the features of hitting events in a video clip, we specifically utilize a deep learning model known as SwingNet. This model is designed to capture the relevant characteristics and patterns associated with the act of hitting in badminton. By training SwingNet on the provided video clips, we aim to enable the model to accurately recognize and identify the instances of hitting events based on their distinctive features. Furthermore, we apply the specific video processing technique to extract the prior features from the video, which significantly reduces the learning difficulty for the model. The proposed method not only provides an intuitive and user-friendly approach but also presents a fresh perspective on the task of detecting badminton hitting events. The source code will be available at https://github.com/TW-yuhsi/A-New-Perspective-for-Shuttlecock-Hitting-Event-Detection.

Recent proposals advocate using keystroke timing signals, specifically the coefficient of variation (δ) of inter-keystroke intervals, to distinguish human-composed text from AI-generated content. We demonstrate that this class of defenses is insecure against two practical attack classes: the copy-type attack, in which a human transcribes LLM-generated text producing authentic motor signals, and timing-forgery attacks, in which automated agents sample inter-keystroke intervals from empirical human distributions. Using 13,000 sessions from the SBU corpus and three timing-forgery variants (histogram sampling, statistical impersonation, and generative LSTM), we show all attacks achieve ge99.8% evasion rates against five classifiers. While detectors achieve AUC=1.000 against fully-automated injection, they classify ge99.8% of attack samples as human with mean confidence ge0.993. We formalize a non-identifiability result: when the detector observes only timing, the mutual information between features and content provenance is zero for copy-type attacks. Although composition and transcription produce statistically distinguishable motor patterns (Cohen's d=1.28), both yield δ values 2-4x above detection thresholds, rendering the distinction security-irrelevant. These systems confirm a human operated the keyboard, but not whether that human originated the text. Securing provenance requires architectures that bind the writing process to semantic content.

Authorship identification ascertains the authorship of texts whose origins remain undisclosed. That authorship identification techniques work as reliably as they do has been attributed to the fact that authorial style is properly captured and represented. Although modern authorship identification methods have evolved significantly over the years and have proven effective in distinguishing authorial styles, the generalization of stylistic features across domains has not been systematically reviewed. The presented work addresses the challenge of enhancing the generalization of stylistic representations in authorship identification, particularly when there are discrepancies between training and testing samples. A comprehensive review of empirical studies was conducted, focusing on various stylistic features and their effectiveness in representing an author's style. The influencing factors such as topic, genre, and register on writing style were also explored, along with strategies to mitigate their impact. While some stylistic features, like character n-grams and function words, have proven to be robust and discriminative, others, such as content words, can introduce biases and hinder cross-domain generalization. Representations learned using deep learning models, especially those incorporating character n-grams and syntactic information, show promise in enhancing representation generalization. The findings underscore the importance of selecting appropriate stylistic features for authorship identification, especially in cross-domain scenarios. The recognition of the strengths and weaknesses of various linguistic features paves the way for more accurate authorship identification in diverse contexts.