Related papers: Graspg -- An extension to Grasp2018 based on Confi…
Scalable spatial GPs for massive datasets can be built via sparse Directed Acyclic Graphs (DAGs) where a small number of directed edges is sufficient to flexibly characterize spatial dependence. The DAG can be used to devise fast algorithms…
Crystalline materials are widely used in technological applications, yet their discovery remains a significant challenge. As their properties are driven by structure, crystal structure prediction (CSP) methods play a central role in…
Gaussian processes (GP) are attractive building blocks for many probabilistic models. Their drawbacks, however, are the rapidly increasing inference time and memory requirement alongside increasing data. The problem can be alleviated with…
Compositionally graded alloys (CGAs) are often proposed for use in structural components where the combination of two or more alloys within a single part can yield substantial enhancement in performance and functionality. For these…
Multiple-choice QA benchmarks usually evaluate small language models (SLMs) as direct answerers, but deployed language-model systems increasingly rely on external scaffolds such as tools, code, and repeated model calls. We introduce…
Testing configurable systems continues to be challenging and costly. Generation of configurations for testing tends to use either techniques based on semantic sampling (e.g., logical formulas over configuration variables, often called…
Interprocedural analysis refers to gathering information about the entire program rather than for a single procedure only, as in intraprocedural analysis. Interprocedural analysis enables a more precise analysis; however, it is complicated…
We apply stochastic average gradient (SAG) algorithms for training conditional random fields (CRFs). We describe a practical implementation that uses structure in the CRF gradient to reduce the memory requirement of this linearly-convergent…
We present low-scaling algorithms for $GW$ and constrained random phase approximation based on a symmetry-adapted interpolative separable density fitting (ISDF) procedure that incorporates the space-group symmetries of crystalline systems.…
Recent years have witnessed the growing popularity of domain-specific accelerators (DSAs), such as Google's TPUs, for accelerating various applications such as deep learning, search, autonomous driving, etc. To facilitate DSA designs,…
Conditional random fields (CRFs) are usually specified by graphical models but in this paper we propose to use probabilistic logic programs and specify them generatively. Our intension is first to provide a unified approach to CRFs for…
We consider the class of conditional graph patterns (\emph{CGPs}) that allow user to query data graphs with complex patterns that contain negation and predicates. To overcome the prohibitive cost of subgraph isomorphism, we consider…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
Nowdays, modern microscopic approaches for fission are generally based on the framework of nuclear density functional theory (DFT), which has enabled a self-consistent treatment of both static and dynamic aspects of fission. The key issue…
Cooperative co-evolution (CC) algorithms, based on the divide-and-conquer strategy, have emerged as the predominant approach to solving large-scale global optimization (LSGO) problems. The efficiency and accuracy of the grouping stage…
Quantitative Systems Pharmacology (QSP) modeling is essential for drug development but it requires significant time investment that limits the throughput of domain experts. We present \textbf{GRASP} -- a multi-agent, graph-reasoning…
As the first component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for isolated…
Accurate many-body treatments of condensed-phase systems are challenging because correlated solvers such as full configuration interaction (FCI) and the density matrix renormalization group (DMRG) scale exponentially with system size.…
Transformer-based language models are effective but complex, and understanding their inner workings and reasoning mechanisms is a significant challenge. Previous research has primarily explored how these models handle simple tasks like name…
On-device memory concerns in distributed deep learning have become severe due to (i) the growth of model size in multi-GPU training, and (ii) the wide adoption of deep neural networks for federated learning on IoT devices which have limited…