相关论文: TribChem: a Software for the First-principles, Hig…
Detailed modeling and simulation of biochemical systems is complicated by the problem of combinatorial complexity, an explosion in the number of species and reactions due to myriad protein-protein interactions and post-translational…
Quorum systems are a powerful mechanism for ensuring the consistency of replicated data. Production systems usually opt for majority quorums due to their simplicity and fault tolerance, but majority quorum systems provide poor throughput…
The high-performance computing (HPC) community has recently seen a substantial diversification of hardware platforms and their associated programming models. From traditional multicore processors to highly specialized accelerators, vendors…
We introduce Proceduray, an engine for real-time ray tracing of procedural geometry. Its motivation is the current lack of mid-level abstraction tools for scenes with primitives involving intersection shaders. Those scenes impose strict…
We present a simple yet general and efficient approach to representation of computational meshes. Meshes are represented as sets of mesh entities of different topological dimensions and their incidence relations. We discuss a…
Our current understanding of the structure and dynamics of aqueous interfaces at the molecular level has grown substantially in the last few decades due to the continuous development of surface-specific spectroscopies, such as vibrational…
Molecular-scale interactions between solvated macromolecules and solid surfaces govern a large number of processes, from biology to engineering. Yet, despite extensive characterization at the macroscopic level, our molecular understanding…
Molecule synthesis through machine learning is one of the fundamental problems in drug discovery. Current data-driven strategies employ one-step retrosynthesis models and search algorithms to predict synthetic routes in a top-bottom manner.…
An uncoupled multi-scale homogenization approach is used to estimate the effective thermal conductivities of plain weave C/C composites with a high degree of porosity. The geometrical complexity of the material system on individual scales…
The theory of interfacial properties in liquid-liquid or liquid-vapour systems is nearly 200 years old. The advent of computational tools has greatly advanced the field, mainly through the use of Molecular Dynamics simulations. Despite the…
Multivariate (MTV) porous materials exhibit unique structural complexities based on diverse spatial arrangements of multiple building block combinations. These materials possess potential synergistic functionalities that exceed the sum of…
Traditional AI methods often rely on task-specific model designs and training, which constrain both the scalability of model size and generalization across different tasks. Here, we introduce ChemFM, a large foundation model specifically…
Scaling up hardware systems has become an important tactic for improving performance as Moore's law fades. Unfortunately, simulations of large hardware systems are often a design bottleneck due to slow throughput and long build times. In…
A methodology is presented for estimating average values for the temperature and the frictional traction over a tool-workpiece interface using measured values of force and torque applied to the tool. The approach was developed specifically…
We revisit the sharp-interface continuum thermodynamics of two-phase multicomponent fluid systems, accounting for partial mass and partial momentum balances both in the bulk phases and on the interface. This allows to describe the transfer…
The interfacial structures and interactions of two-dimensional (2D) materials on solid substrates are of fundamental importance for the fabrication and application of 2D materials. However, selection of a suitable solid substrate to grow 2D…
Many devices, including touchscreens and robotic hands, involve frictional contacts. Optimizing these devices requires fine control of the interface's friction law. We lack systematic methods to create dry contact interfaces whose…
Molecules adsorbing on metal surfaces form a variety of different surface polymorphs. How strongly this polymorphism affects interface properties is a priori unknown. In this work we investigate how strongly the surface polymorphism…
Modern software development demands code that is maintainable, testable, and scalable by organizing the implementation into modular components with iterative reuse of existing codes. We formalize this iterative, multi-turn paradigm as…
Identify, Transform, Benchmark, Show Quantum Advantage (ITBQ): Evaluating use cases for quantum computers. We introduce a four-step framework for assessing quantum computing applications -- from identifying relevant industry problems to…