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To address memory and computation resource limitations for hardware-oriented acceleration of deep convolutional neural networks (CNNs), we present a computation flow, stacked filters stationary flow (SFS), and a corresponding data encoding…

Crystal Structure Prediction (CSP) of molecular crystals plays a central role in applications, such as pharmaceuticals and organic electronics. CSP is challenging and computationally expensive due to the need to explore a large search space…

Graph condensation (GC) has gained significant attention for its ability to synthesize smaller yet informative graphs. However, existing studies often overlook the robustness of GC in scenarios where the original graph is corrupted. In such…

\textsc{Quantum Package} is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods…

In this work we propose a structured prediction technique that combines the virtues of Gaussian Conditional Random Fields (G-CRF) with Deep Learning: (a) our structured prediction task has a unique global optimum that is obtained exactly…

A pre-trained generator has been frequently adopted in compressed sensing (CS) due to its ability to effectively estimate signals with the prior of NNs. In order to further refine the NN-based prior, we propose a framework that allows the…

The electronic structure calculations remain a major bottleneck in ab initio nonadiabatic molecular dynamics. We develop an efficient TDDFT-based FSSH implementation in the GPU4PySCF package for medium-sized molecular systems. Our approach…

We have developed PGPG (Pipeline Generator for Programmable GRAPE), a software which generates the low-level design of the pipeline processor and communication software for FPGA-based computing engines (FBCEs). An FBCE typically consists of…

To avoid the combinatorial computational cost of configuration interaction (CI), we have previously introduced the symmetric tensor decomposition CI (STD-CI) method, where we take advantage of the antisymmetric nature of the electronic wave…

This paper presents a new conditional GAN (named convex relaxing CGAN or crCGAN) to replicate the conventional constrained topology optimization algorithms in an extremely effective and efficient process. The proposed crCGAN consists of a…

Classifier-free guidance (CFG) is crucial for improving both generation quality and alignment between the input condition and final output in diffusion models. While a high guidance scale is generally required to enhance these aspects, it…

A flux compression generator (FCG) is a device generating a high-power electro-magnetic pulse by compressing magnetic flux with the help of explosion. The physical properties of components and materials used for FCG manufacturing and…

GraphRAG integrates (knowledge) graphs with large language models (LLMs) to improve reasoning accuracy and contextual relevance. Despite its promising applications and strong relevance to multiple research communities, such as databases and…

The cgam package contains routines to fit the generalized additive model where the components may be modeled with shape and smoothness assumptions. The main routine is cgam and nineteen symbolic routines are provided to indicate the…

We present the design and implementation of a RAG-based AI system benchmarking (RAGPerf) framework for characterizing the system behaviors of RAG pipelines. To facilitate detailed profiling and fine-grained performance analysis, RAGPerf…

In this contribution, we present a numerical analysis of the continuous stochastic gradient (CSG) method, including applications from topology optimization and convergence rates. In contrast to standard stochastic gradient optimization…

Numerical routines for Fock states indexing and to handle creation and annihilation operators in the spanned multiconfigurational space are developed. From the combinatorial problem of fitting particles in a truncated basis of individual…

This paper reviews the connections between Graphplan's planning-graph and the dynamic constraint satisfaction problem and motivates the need for adapting CSP search techniques to the Graphplan algorithm. It then describes how explanation…

Compilers use control flow graph (CFG) representations of low-level programs because they are suited to program analysis and optimizations. However, formalizing the behavior and metatheory of CFG programs is non-trivial: CFG programs don't…

A new method to calculate spectroscopic properties of deformed nuclei is proposed: configuration interaction on top of projected density functional theory (CI-PDFT). The general concept of this approach is discussed in the framework of…