相关论文: Bridging Chemists and AI: An Expert-Augmented Fram…

Given the increasing complexity of omics datasets, a key challenge is not only improving classification performance but also enhancing the transparency and reliability of model decisions. Effective model performance and feature selection…

One of the major challenges in machine learning nowadays is to provide predictions with not only high accuracy but also user-friendly explanations. Although in recent years we have witnessed increasingly popular use of deep neural networks…

Synthetic datasets are important for evaluating and testing machine learning models. When evaluating real-life recommender systems, high-dimensional categorical (and sparse) datasets are often considered. Unfortunately, there are not many…

With the increasing adoption of Artificial Intelligence (AI) systems in high-stake domains, such as healthcare, effective collaboration between domain experts and AI is imperative. To facilitate effective collaboration between domain…

Integrating different molecular layers, i.e., multiomics data, is crucial for unraveling the complexity of diseases; yet, most deep generative models either prioritize predictive performance at the expense of interpretability or enforce…

In this study, we present a novel clinical decision support system and discuss its interpretability-related properties. It combines a decision set of rules with a machine learning scheme to offer global and local interpretability. More…

While Multimodal Large Language Models have achieved human-like performance on many visual and textual reasoning tasks, their proficiency in fine-grained spatial understanding, such as route tracing on maps remains limited. Unlike humans,…

Decision-making in complex systems often relies on machine learning models, yet highly accurate models such as XGBoost and neural networks can obscure the reasoning behind their predictions. In operations research applications,…

Current pharmaceutical formulation development still strongly relies on the traditional trial-and-error approach by individual experiences of pharmaceutical scientists, which is laborious, time-consuming and costly. Recently, deep learning…

Machine learning based image classification algorithms, such as deep neural network approaches, will be increasingly employed in critical settings such as quality control in industry, where transparency and comprehensibility of decisions…

Nonlinear causal discovery from observational data imposes strict identifiability assumptions on the formulation of structural equations utilized in the data generating process. The evaluation of structure learning methods under assumption…

Automated Synthesis Planning has recently re-emerged as a research area at the intersection of chemistry and machine learning. Despite the appearance of steady progress, we argue that imperfect benchmarks and inconsistent comparisons mask…

Retrosynthesis, which aims to identify viable synthetic pathways for target molecules by decomposing them into simpler precursors, is often treated as a search problem. However, its complexity arises from multi-branched tree-structured…

Data-driven science is an emerging paradigm where scientific discoveries depend on the execution of computational AI models against rich, discipline-specific datasets. With modern machine learning frameworks, anyone can develop and execute…

Since the advent of various pre-trained large language models, extracting structured knowledge from scientific text has experienced a revolutionary change compared with traditional machine learning or natural language processing techniques.…

This paper introduces an explanation framework designed to enhance the quality of rules in knowledge-based reasoning systems based on dataset-driven insights. The traditional method for rule induction from data typically requires…

Predicting the chemical properties of compounds is crucial in discovering novel materials and drugs with specific desired characteristics. Recent significant advances in machine learning technologies have enabled automatic predictive…

Learning neural subset selection tasks, such as compound selection in AI-aided drug discovery, have become increasingly pivotal across diverse applications. The existing methodologies in the field primarily concentrate on constructing…

Synthetic data generation is increasingly used in machine learning for training and data augmentation. Yet, current strategies often rely on external foundation models or datasets, whose usage is restricted in many scenarios due to policy…

To assist in the development of machine learning methods for automated classification of spectroscopic data, we have generated a universal synthetic dataset that can be used for model validation. This dataset contains artificial spectra…