相关论文: The Catechol Benchmark: Time-series Solvent Select…

As deep learning models grow in complexity and the volume of training data increases, reducing storage and computational costs becomes increasingly important. Dataset distillation addresses this challenge by synthesizing a compact set of…

While deep learning techniques have proven successful in image-related tasks, the exponentially increased data storage and computation costs become a significant challenge. Dataset distillation addresses these challenges by synthesizing…

Due to the intrinsic complexity and nonlinearity of chemical reactions, direct applications of traditional machine learning algorithms may face with many difficulties. In this study, through two concrete examples with biological background,…

Lean processes focus on doing only necessery things in an efficient way. Artificial intelligence and Machine Learning offer new opportunities to optimizing processes. The presented approach demonstrates an improvement of the test process by…

There have been many papers with algorithms for improving fairness of machine-learning classifiers for tabular data. Unfortunately, most use only very few datasets for their experimental evaluation. We introduce a suite of functions for…

Accurate modeling of the solvent environment for biological molecules is crucial for computational biology and drug design. A popular approach to achieve long simulation time scales for large system sizes is to incorporate the effect of the…

Visual recognition of materials and their states is essential for understanding most aspects of the world, from determining whether food is cooked, metal is rusted, or a chemical reaction has occurred. However, current image recognition…

Transductive learning is a supervised machine learning task in which, unlike in traditional inductive learning, the unlabelled data that require labelling are a finite set and are available at training time. Similarly to inductive learning…

Machine learning (ML) has become a ubiquitous tool across various domains of data mining and big data analysis. The efficacy of ML models depends heavily on high-quality datasets, which are often complicated by the presence of missing…

The accuracy of machine learning systems is a widely studied research topic. Established techniques such as cross-validation predict the accuracy on unseen data of the classifier produced by applying a given learning method to a given…

Organic semiconductors are promising materials for cheap, scalable and sustainable electronics, light-emitting diodes and photovoltaics. For organic photovoltaic cells, it is a challenge to find compounds with suitable properties in the…

High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…

This paper introduces the Chemical Environment Modeling Theory (CEMT), a novel, generalized framework designed to overcome the limitations inherent in traditional atom-centered Machine Learning Force Field (MLFF) models, widely used in…

While machine learning has emerged in recent years as a useful tool for rapid prediction of materials properties, generating sufficient data to reliably train models without overfitting is still impractical for many applications. Towards…

ML 2.0: In this paper, we propose a paradigm shift from the current practice of creating machine learning models - which requires months-long discovery, exploration and "feasibility report" generation, followed by re-engineering for…

Machine learning has emerged as a powerful tool in materials discovery, enabling the rapid design of novel materials with tailored properties for countless applications, including in the context of energy and sustainability. To ensure the…

The development by machine learning of models predicting materials' properties usually requires the use of a large number of consistent data for training. However, quality experimental datasets are not always available or self-consistent.…

Fetching, which includes approaching, grasping, and retrieving, is a critical challenge for robot manipulation tasks. Existing methods primarily focus on table-top scenarios, which do not adequately capture the complexities of environments…

Machine learning (ML) has emerged into formidable force for identifying hidden but pertinent patterns within a given data set with the objective of subsequent generation of automated predictive behavior. In the recent years, it is safe to…

Machine learning (ML) can facilitate efficient thermoelectric (TE) material discovery essential to address the environmental crisis. However, ML models often suffer from poor experimental generalizability despite high metrics. This study…