WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking

While deep learning has revolutionized computer-aided drug discovery, the AI community has predominantly focused on model innovation and placed less emphasis on establishing best benchmarking practices. We posit that without a sound model evaluation framework, the AI community's efforts cannot reach their full potential, thereby slowing the progress and transfer of innovation into real-world drug discovery. Thus, in this paper, we seek to establish a new gold standard for small molecule drug discovery benchmarking, WelQrate. Specifically, our contributions are threefold: WelQrate Dataset Collection - we introduce a meticulously curated collection of 9 datasets spanning 5 therapeutic target classes. Our hierarchical curation pipelines, designed by drug discovery experts, go beyond the primary high-throughput screen by leveraging additional confirmatory and counter screens along with rigorous domain-driven preprocessing, such as Pan-Assay Interference Compounds (PAINS) filtering, to ensure the high-quality data in the datasets; WelQrate Evaluation Framework - we propose a standardized model evaluation framework considering high-quality datasets, featurization, 3D conformation generation, evaluation metrics, and data splits, which provides a reliable benchmarking for drug discovery experts conducting real-world virtual screening; Benchmarking - we evaluate model performance through various research questions using the WelQrate dataset collection, exploring the effects of different models, dataset quality, featurization methods, and data splitting strategies on the results. In summary, we recommend adopting our proposed WelQrate as the gold standard in small molecule drug discovery benchmarking. The WelQrate dataset collection, along with the curation codes, and experimental scripts are all publicly available at WelQrate.org.

AuscultaBase: A Foundational Step Towards AI-Powered Body Sound Diagnostics

Auscultation of internal body sounds is essential for diagnosing a range of health conditions, yet its effectiveness is often limited by clinicians' expertise and the acoustic constraints of human hearing, restricting its use across various clinical scenarios. To address these challenges, we introduce AuscultaBase, a foundational framework aimed at advancing body sound diagnostics through innovative data integration and contrastive learning techniques. Our contributions include the following: First, we compile AuscultaBase-Corpus, a large-scale, multi-source body sound database encompassing 11 datasets with 40,317 audio recordings and totaling 322.4 hours of heart, lung, and bowel sounds. Second, we develop AuscultaBase-Model, a foundational diagnostic model for body sounds, utilizing contrastive learning on the compiled corpus. Third, we establish AuscultaBase-Bench, a comprehensive benchmark containing 16 sub-tasks, assessing the performance of various open-source acoustic pre-trained models. Evaluation results indicate that our model outperforms all other open-source models in 12 out of 16 tasks, demonstrating the efficacy of our approach in advancing diagnostic capabilities for body sound analysis.

Selecting Between BERT and GPT for Text Classification in Political Science Research

Political scientists often grapple with data scarcity in text classification. Recently, fine-tuned BERT models and their variants have gained traction as effective solutions to address this issue. In this study, we investigate the potential of GPT-based models combined with prompt engineering as a viable alternative. We conduct a series of experiments across various classification tasks, differing in the number of classes and complexity, to evaluate the effectiveness of BERT-based versus GPT-based models in low-data scenarios. Our findings indicate that while zero-shot and few-shot learning with GPT models provide reasonable performance and are well-suited for early-stage research exploration, they generally fall short - or, at best, match - the performance of BERT fine-tuning, particularly as the training set reaches a substantial size (e.g., 1,000 samples). We conclude by comparing these approaches in terms of performance, ease of use, and cost, providing practical guidance for researchers facing data limitations. Our results are particularly relevant for those engaged in quantitative text analysis in low-resource settings or with limited labeled data.

DynaSaur: Large Language Agents Beyond Predefined Actions

Existing LLM agent systems typically select actions from a fixed and predefined set at every step. While this approach is effective in closed, narrowly-scoped environments, we argue that it presents two major challenges when deploying LLM agents in real-world scenarios: (1) selecting from a fixed set of actions significantly restricts the planning and acting capabilities of LLM agents, and (2) this approach requires substantial human effort to enumerate and implement all possible actions, which becomes impractical in complex environments with a vast number of potential actions. In this work, we propose an LLM agent framework that enables the dynamic creation and composition of actions in an online manner. In this framework, the agent interacts with the environment by generating and executing programs written in a general-purpose programming language at each step. Furthermore, generated actions are accumulated over time for future reuse. Our extensive experiments on the GAIA benchmark demonstrate that this framework offers significantly greater flexibility and outperforms previous methods. Notably, it allows an LLM agent to recover in scenarios where no relevant action exists in the predefined set or when existing actions fail due to unforeseen edge cases. At the time of writing, we hold the top position on the GAIA public leaderboard. Our code can be found in \href{https://github.com/adobe-research/dynasaur}{https://github.com/adobe-research/dynasaur}.

GRS-QA -- Graph Reasoning-Structured Question Answering Dataset

Large Language Models (LLMs) have excelled in multi-hop question-answering (M-QA) due to their advanced reasoning abilities. However, the impact of the inherent reasoning structures on LLM M-QA performance remains unclear, largely due to the absence of QA datasets that provide fine-grained reasoning structures. To address this gap, we introduce the Graph Reasoning-Structured Question Answering Dataset (GRS-QA), which includes both semantic contexts and reasoning structures for QA pairs. Unlike existing M-QA datasets, where different reasoning structures are entangled together, GRS-QA explicitly captures intricate reasoning pathways by constructing reasoning graphs, where nodes represent textual contexts and edges denote logical flows. These reasoning graphs of different structures enable a fine-grained evaluation of LLM reasoning capabilities across various reasoning structures. Our empirical analysis reveals that LLMs perform differently when handling questions with varying reasoning structures. This finding facilitates the exploration of textual structures as compared with semantics.

How Good Are We? Evaluating Cell AI Foundation Models in Kidney Pathology with Human-in-the-Loop Enrichment

Training AI foundation models has emerged as a promising large-scale learning approach for addressing real-world healthcare challenges, including digital pathology. While many of these models have been developed for tasks like disease diagnosis and tissue quantification using extensive and diverse training datasets, their readiness for deployment on some arguably simplest tasks, such as nuclei segmentation within a single organ (e.g., the kidney), remains uncertain. This paper seeks to answer this key question, "How good are we?", by thoroughly evaluating the performance of recent cell foundation models on a curated multi-center, multi-disease, and multi-species external testing dataset. Additionally, we tackle a more challenging question, "How can we improve?", by developing and assessing human-in-the-loop data enrichment strategies aimed at enhancing model performance while minimizing the reliance on pixel-level human annotation. To address the first question, we curated a multicenter, multidisease, and multispecies dataset consisting of 2,542 kidney whole slide images (WSIs). Three state-of-the-art (SOTA) cell foundation models-Cellpose, StarDist, and CellViT-were selected for evaluation. To tackle the second question, we explored data enrichment algorithms by distilling predictions from the different foundation models with a human-in-the-loop framework, aiming to further enhance foundation model performance with minimal human efforts. Our experimental results showed that all three foundation models improved over their baselines with model fine-tuning with enriched data. Interestingly, the baseline model with the highest F1 score does not yield the best segmentation outcomes after fine-tuning. This study establishes a benchmark for the development and deployment of cell vision foundation models tailored for real-world data applications.

Personalization of Large Language Models: A Survey

Personalization of Large Language Models (LLMs) has recently become increasingly important with a wide range of applications. Despite the importance and recent progress, most existing works on personalized LLMs have focused either entirely on (a) personalized text generation or (b) leveraging LLMs for personalization-related downstream applications, such as recommendation systems. In this work, we bridge the gap between these two separate main directions for the first time by introducing a taxonomy for personalized LLM usage and summarizing the key differences and challenges. We provide a formalization of the foundations of personalized LLMs that consolidates and expands notions of personalization of LLMs, defining and discussing novel facets of personalization, usage, and desiderata of personalized LLMs. We then unify the literature across these diverse fields and usage scenarios by proposing systematic taxonomies for the granularity of personalization, personalization techniques, datasets, evaluation methods, and applications of personalized LLMs. Finally, we highlight challenges and important open problems that remain to be addressed. By unifying and surveying recent research using the proposed taxonomies, we aim to provide a clear guide to the existing literature and different facets of personalization in LLMs, empowering both researchers and practitioners.

Efficient and Effective Retrieval of Dense-Sparse Hybrid Vectors using Graph-based Approximate Nearest Neighbor Search

ANNS for embedded vector representations of texts is commonly used in information retrieval, with two important information representations being sparse and dense vectors. While it has been shown that combining these representations improves accuracy, the current method of conducting sparse and dense vector searches separately suffers from low scalability and high system complexity. Alternatively, building a unified index faces challenges with accuracy and efficiency. To address these issues, we propose a graph-based ANNS algorithm for dense-sparse hybrid vectors. Firstly, we propose a distribution alignment method to improve accuracy, which pre-samples dense and sparse vectors to analyze their distance distribution statistic, resulting in a 1%$\sim$9% increase in accuracy. Secondly, to improve efficiency, we design an adaptive two-stage computation strategy that initially computes dense distances only and later computes hybrid distances. Further, we prune the sparse vectors to speed up the calculation. Compared to naive implementation, we achieve $\sim2.1\times$ acceleration. Thorough experiments show that our algorithm achieves 8.9x$\sim$11.7x throughput at equal accuracy compared to existing hybrid vector search algorithms.

A Survey of Small Language Models

Small Language Models (SLMs) have become increasingly important due to their efficiency and performance to perform various language tasks with minimal computational resources, making them ideal for various settings including on-device, mobile, edge devices, among many others. In this article, we present a comprehensive survey on SLMs, focusing on their architectures, training techniques, and model compression techniques. We propose a novel taxonomy for categorizing the methods used to optimize SLMs, including model compression, pruning, and quantization techniques. We summarize the benchmark datasets that are useful for benchmarking SLMs along with the evaluation metrics commonly used. Additionally, we highlight key open challenges that remain to be addressed. Our survey aims to serve as a valuable resource for researchers and practitioners interested in developing and deploying small yet efficient language models.

Multi-UAV Behavior-based Formation with Static and Dynamic Obstacles Avoidance via Reinforcement Learning

Formation control of multiple Unmanned Aerial Vehicles (UAVs) is vital for practical applications. This paper tackles the task of behavior-based UAV formation while avoiding static and dynamic obstacles during directed flight. We present a two-stage reinforcement learning (RL) training pipeline to tackle the challenge of multi-objective optimization, large exploration spaces, and the sim-to-real gap. The first stage searches in a simplified scenario for a linear utility function that balances all task objectives simultaneously, whereas the second stage applies the utility function in complex scenarios, utilizing curriculum learning to navigate large exploration spaces. Additionally, we apply an attention-based observation encoder to enhance formation maintenance and manage varying obstacle quantity. Experiments in simulation and real world demonstrate that our method outperforms planning-based and RL-based baselines regarding collision-free rate and formation maintenance in scenarios with static, dynamic, and mixed obstacles.