8 accepted papers
Machine-Learned Interatomic Potentials (MLIPs) require vast amounts of atomic structure data to learn forces and energies, and their performance continues to improve with training set size. Meanwhile, the even greater quantities of accompanying data in the Hamiltonian matrix $\mathbf{H}$ behind thes…
Molecular dynamics (MD) is a key tool for simulating the dynamical behavior of atomic systems. However, MD is inherently serial, which makes it difficult to increase single-system throughput with concurrent compute. To address this, we introduce **L**angevin **S**peculative **D**ynamics (**LSD**), a…
Fine-grained intent detection involves identifying a large number of classes with subtle variations. Recently, generating pseudo samples via large language models has attracted increasing attention to alleviate the data scarcity caused by emerging new intents. However, these methods generate samples…
Machine learning interatomic potentials (MLIPs) have become increasingly effective at approximating quantum mechanical calculations at a fraction of the computational cost. However, lower errors on held out test sets do not always translate to improved results on downstream physical property predict…
Recent advancements in Knowledge Graph Completion (KGC) often adopt a two-stage pipeline that combines triple-based retrieval with text-based re-ranking. However, point-wise re-rankers, which score candidates individually, often fail to capture subtle distinctions between similar candidates due to t…
The ability to quickly and accurately compute properties from atomic simulations is critical for advancing a large number of applications in chemistry and materials science including drug discovery, energy storage, and semiconductor manufacturing. To address this need, we present a family of Univers…
Image-enhanced knowledge graph completion aims to predict potential linkings in KGs by utilizing auxiliary visual information from entity’s images. Ideally, the image selection process should be dynamic, considering the context of inferred relations. However, current methods often assess image impor…
Intent detection aims to identify user goals from utterances, and is a ubiquitous step towards the satisfaction of user desired needs in many interaction systems. As dynamic and varied intents arise, models that are capable of identifying new intents promptly are required. However, existing studies…