Related papers: AssayMatch: Learning to Select Data for Molecular …

The success of modern machine learning hinges on access to high-quality training data. In many real-world scenarios, such as acquiring data from public repositories or sharing across institutions, data is naturally organized into discrete…

As artificial neural networks, and specifically large language models, have improved rapidly in capabilities and quality, they have increasingly been deployed in real-world applications, from customer service to Google search, despite the…

This paper proposes an introspective deep metric learning (IDML) framework for uncertainty-aware comparisons of images. Conventional deep metric learning methods focus on learning a discriminative embedding to describe the semantic features…

Classification tasks are typically handled using Machine Learning (ML) models, which lack a balance between accuracy and interpretability. This paper introduces a new approach for classification tasks using Large Language Models (LLMs) in…

While generative models have recently become ubiquitous in many scientific areas, less attention has been paid to their evaluation. For molecular generative models, the state-of-the-art examines their output in isolation or in relation to…

Advances in dataset analysis techniques have enabled more sophisticated approaches to analyzing and characterizing training data instances, often categorizing data based on attributes such as ``difficulty''. In this work, we introduce…

Researchers have long tried to minimize training costs in deep learning while maintaining strong generalization across diverse datasets. Emerging research on dataset distillation aims to reduce training costs by creating a small synthetic…

Selecting high-quality and diverse training samples from extensive datasets plays a crucial role in reducing training overhead and enhancing the performance of Large Language Models (LLMs). However, existing studies fall short in assessing…

Learning from noisy labels (LNL) is a challenge that arises in many real-world scenarios where collected training data can contain incorrect or corrupted labels. Most existing solutions identify noisy labels and adopt active learning to…

Phase II dose finding studies in clinical drug development are typically conducted to adequately characterize the dose response relationship of a new drug. An important decision is then on the choice of a suitable dose response function to…

Goal-oriented de novo molecule design, namely generating molecules with specific property or substructure constraints, is a crucial yet challenging task in drug discovery. Existing methods, such as Bayesian optimization and reinforcement…

Machine learning (ML) holds great potential to advance anomaly detection (AD) in chemical processes. However, the development of ML-based methods is hindered by the lack of openly available experimental data. To address this gap, we have…

Large language models are making autonomous drug discovery agents increasingly feasible, but reliable success in this setting is not determined by any single action or molecule. It is determined by whether the final returned set jointly…

Large Language Models (LLMs), with their increasing depth and number of parameters, have demonstrated outstanding performance across a variety of natural language processing tasks. However, this growth in scale leads to increased…

Recent works in dataset distillation seek to minimize training expenses by generating a condensed synthetic dataset that encapsulates the information present in a larger real dataset. These approaches ultimately aim to attain test accuracy…

Data Assimilation is a cornerstone of atmospheric system modeling, tasked with reconstructing system states by integrating sparse, noisy observations with prior estimation. While traditional approaches like variational and ensemble Kalman…

Aligning test items to content standards is a critical step in test development to collect validity evidence based on content. Item alignment has typically been conducted by human experts. This judgmental process can be subjective and…

Imitation learning field requires expert data to train agents in a task. Most often, this learning approach suffers from the absence of available data, which results in techniques being tested on its dataset. Creating datasets is a…

Fairness-aware learning aims to mitigate discrimination against specific protected social groups (e.g., those categorized by gender, ethnicity, age) while minimizing predictive performance loss. Despite efforts to improve fairness in…

Entity Matching (EM) is a core data cleaning task, aiming to identify different mentions of the same real-world entity. Active learning is one way to address the challenge of scarce labeled data in practice, by dynamically collecting the…