相关论文: TribChem: a Software for the First-principles, Hig…
Multimodal sequential recommendation (MSR) leverages diverse item modalities to improve recommendation accuracy, while achieving effective and adaptive fusion remains challenging. Existing MSR models often overlook synergistic information…
Conjugated organic molecules represent an important area of materials chemistry for both fundamental scientific exploration and technological applications. Using a genetic algorithm to computationally screen up to ~25-50 million molecules…
Quantum Computing is an exciting field that draws from information theory, computer science, mathematics, and quantum physics to process information in fundamentally new ways. There is an ongoing race to develop practical quantum computers…
Self-assembly is a fundamental process by which supramolecular species form spontaneously from their components. This process is ubiquitous throughout the life chemistry and is central to biological information processing. Algorithms for…
Simulation approaches for fluid-structure-contact interaction, especially if requested to be consistent even down to the real contact scenarios, belong to the most challenging and still unsolved problems in computational mechanics. The main…
RapidSim is a lightweight application for the fast simulation of phase space decays of beauty and charm quark hadrons, allowing for quick studies of the properties of signal and background decays in particle physics analyses. Based upon the…
Advancements in theoretical and algorithmic approaches, workflow engines, and an ever-increasing computational power have enabled a novel paradigm for materials discovery through first-principles high-throughput simulations. A major…
Superomniphobic textures are at the frontier of surface design for vast arrays of applications. Despite recent significant advances in fabrication methods for reentrant and doubly reentrant microstructures, design optimisation remains a…
The presence of surface defects (roughness, surface imperfections, profiles, etc.) in a contact inevitably leads to the modification of its local properties, such as the coefficient of friction. In railway wheelsets, this surface condition…
In quantum chemistry, the price paid by all known efficient model chemistries is either the truncation of the Hilbert space or uncontrolled approximations. Theoretical computer science suggests that these restrictions are not mere…
The Tree-Particle-Mesh (TPM) N-body algorithm couples the tree algorithm for directly computing forces on particles in an hierarchical grouping scheme with the extremely efficient mesh based PM structured approach. The combined TPM…
Autonomous experimentation systems have been used to greatly advance the integrated computational materials engineering (ICME) paradigm. This paper outlines a framework that enables the design and selection of data collection workflows for…
Computational methods are the most effective tools we have besides scientific experiments to explore the properties of complex biological systems. Progress is slowing because digital silicon computers have reached their limits in terms of…
Architected materials can achieve enhanced properties compared to their plain counterparts. Specific architecting serves as a powerful design lever to achieve targeted behavior without changing the base material. Thus, the connection…
Simulating electrified metal/water interfaces with explicit solvent under constant potential is essential for understanding electrochemical processes, yet remains prohibitively expensive with ab initio methods. We present TRECI, a…
Topological materials--including insulators (TIs) and semimetals (TSMs)--hold immense promise for quantum technologies, yet their discovery remains constrained by the high computational cost of first-principles calculations and the slow,…
The software for chemical interaction networks (SCINE) project aims at pushing the frontier of quantum chemical calculations on molecular structures to a new level. While calculations on individual structures as well as on simple relations…
Tensor contraction operations in computational chemistry consume significant fractions of computing time on large-scale computing platforms. The widespread use of tensor contractions between large multi-dimensional tensors in describing…
Btrim is a fast and lightweight software to trim adapters and low quality regions in reads from ultra high-throughput next-generation sequencing machines. It also can reliably identify barcodes and assign the reads to the original samples.…
The increasing growth of data volume, and the consequent explosion in demand for computational power, are affecting scientific computing, as shown by the rise of extreme data scientific workflows. As the need for computing power increases,…