相关论文: The Open Catalyst 2022 (OC22) Dataset and Challeng…

We describe a coherent strategy and set of tools for reconstructing the fundamental theory of the TeV scale from LHC data. We show that On-Shell Effective Theories (OSETs) effectively characterize hadron collider data in terms of masses,…

The discovery and design of new materials are paramount in the development of green technologies. High entropy oxides represent one such group that has only been tentatively explored, mainly due to the inherent problem of navigating vast…

Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design. Nevertheless, ML-accelerated discovery both inherits the…

As breakthroughs in deep learning transform key industries, models are increasingly required to extrapolate on datapoints found outside the range of the training set, a challenge we coin as out-of-support (OoS) generalisation. However,…

3D occupancy prediction (3DOcc) is a rapidly rising and challenging perception task in the field of autonomous driving. Existing 3D occupancy networks (OccNets) are both computationally heavy and label-hungry. In terms of model complexity,…

Meta-learning, or learning to learn, is a machine learning approach that utilizes prior learning experiences to expedite the learning process on unseen tasks. As a data-driven approach, meta-learning requires meta-features that represent…

The escalating challenges of traffic congestion and environmental degradation underscore the critical importance of embracing E-Mobility solutions in urban spaces. In particular, micro E-Mobility tools such as E-scooters and E-bikes, play a…

Enzyme mining is rapidly evolving as a data-driven strategy to identify biocatalysts with tailored functions from the vast landscape of uncharacterized proteins. The integration of machine learning into these workflows enables…

Graph neural networks (GNNs) have drawn more and more attention from material scientists and demonstrated a high capacity to establish connections between the structure and properties. However, with only unrelaxed structures provided as…

Offline reinforcement learning has emerged as a promising technology by enhancing its practicality through the use of pre-collected large datasets. Despite its practical benefits, most algorithm development research in offline reinforcement…

Machine learning (ML) of kinetic energy functionals (KEF) for orbital-free density functional theory (OF-DFT) holds the promise of addressing an important bottleneck in large-scale ab initio materials modeling where sufficiently accurate…

Traditional machine learning follows a close-set assumption that the training and test set share the same label space. While in many practical scenarios, it is inevitable that some test samples belong to unknown classes (open-set). To fix…

This report provides a detailed description of the method we explored and proposed in the OSR Challenge at the OOD-CV Workshop during ECCV 2024. The challenge required identifying whether a test sample belonged to the semantic classes of a…

Electrochemical water splitting is an environmentally friendly technology to store renewable energy in the form of chemical fuels. Among the earth-abundant first-row transition metal-based catalysts, mixed Ni-Fe oxides have shown promising…

Machine Learning (ML) techniques for Optimal Power Flow (OPF) problems have recently garnered significant attention, reflecting a broader trend of leveraging ML to approximate and/or accelerate the resolution of complex optimization…

Machine learning solutions are rapidly adopted to enable a variety of key use cases, from conversational AI assistants to scientific discovery. This growing adoption is expected to increase the associated lifecycle carbon footprint,…

Finding the "ideal" catalyst is a matter of great interest in the communities of chemists and material scientists, partly because of its wide spectrum of industrial applications. Information regarding a physical parameter termed "adsorption…

Open Set Recognition (OSR) extends image classification to an open-world setting, by simultaneously classifying known classes and identifying unknown ones. While conventional OSR approaches can detect Out-of-Distribution (OOD) samples, they…

Deep neural networks (DNNs) are reshaping the field of information processing. With their exponential growth challenging existing electronic hardware, optical neural networks (ONNs) are emerging to process DNN tasks in the optical domain…

Active, selective and stable catalysts are imperative for sustainable energy conversion, and engineering materials with such properties are highly desired. High-entropy alloys (HEAs) offer a vast compositional space for tuning such…