相关论文: The Open Catalyst 2020 (OC20) Dataset and Communit…

Multi-tasking machine learning (ML) models exhibit prediction abilities in domains with little to no training data available (few-shot and zero-shot learning). Over-parameterized ML models are further capable of zero-loss training and…

Deep learning has been popularized by its recent successes on challenging artificial intelligence problems. One of the reasons for its dominance is also an ongoing challenge: the need for immense amounts of computational power. Hardware…

In order to estimate the reactivity of a large number of potentially complex heterogeneous catalysts while searching for novel and more efficient materials, physical as well as data-centric models have been developed for a faster evaluation…

Detecting Out-of-Distribution (OOD) samples in real world visual applications like classification or object detection has become a necessary precondition in today's deployment of Deep Learning systems. Many techniques have been proposed, of…

Computational chemistry has become an indispensable tool for generating data and insights, pervading all branches of experimental chemistry. Its most central concept is the potential energy hypersurface, key to all chemistry and materials…

Climate models have been key for assessing the impact of climate change and simulating future climate scenarios. The machine learning (ML) community has taken an increased interest in supporting climate scientists' efforts on various tasks…

Open datasets play a crucial role in three research domains that intersect data science and education: learning analytics, educational data mining, and artificial intelligence in education. Researchers in these domains apply computational…

Freshwater scarcity is a global problem that requires collective efforts across all industry sectors. Nevertheless, a lack of access to operational water footprint data bars many applications from exploring optimization opportunities hidden…

Recently, 3D point cloud classification has made significant progress with the help of many datasets. However, these datasets do not reflect the incomplete nature of real-world point clouds caused by occlusion, which limits the practical…

Classical density functional theory (cDFT) provides a systematic approach to predict the structure and thermodynamic properties of chemical systems through the single-molecule density profiles. Whereas the statistical-mechanical framework…

Pathologists routinely alternate between different magnifications when examining Whole-Slide Images, allowing them to evaluate both broad tissue morphology and intricate cellular details to form comprehensive diagnoses. However, existing…

Methods of computational quantum chemistry provide accurate approximations of molecular properties crucial for computer-aided drug discovery and other areas of chemical science. However, high computational complexity limits the scalability…

With the emergence of foundation models, deep learning-based object detectors have shown practical usability in closed set scenarios. However, for real-world tasks, object detectors often operate in open environments, where crucial factors…

Supported nanoparticle catalysts are widely used in the chemical industry. Computational modeling of supported nanoparticles based on density functional theory (DFT) often involves structural searches of stable local minimum energy…

Freespace detection is an essential component of autonomous driving technology and plays an important role in trajectory planning. In the last decade, deep learning-based free space detection methods have been proved feasible. However,…

Cell detection is a fundamental task in computational pathology that can be used for extracting high-level medical information from whole-slide images. For accurate cell detection, pathologists often zoom out to understand the tissue-level…

A central challenge in computational catalysis is the identification of low-energy and chemically plausible adsorption configurations, as these directly affect adsorption energies, reaction pathways, and catalytic performance. Existing…

Computational screening has become a powerful complement to experimental efforts in the discovery of high-performance photovoltaic (PV) materials. Most workflows rely on density functional theory (DFT) to estimate electronic and optical…

System specific neural force fields (NFFs) have gained popularity in computational chemistry. One of the most popular datasets as a bencharmk to develop NFFs models is the MD17 dataset and its subsequent extension. These datasets comprise…

There has been great progress in developing methods for machine-learned potential energy surfaces. There have also been important assessments of these methods by comparing so-called learning curves on datasets of electronic energies and…