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Targeting simulations on parallel hardware architectures, this paper presents computational kernels for efficient computations in mortar finite element methods. Mortar methods enable a variationally consistent imposition of coupling…
Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently bottlenecked by difficulties in computing Hartree-Fock (HF) exchange with plane wave…
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…
The limited number of qubits per chip remains a critical bottleneck in quantum computing, motivating the use of distributed architectures that interconnect multiple quantum processing units (QPUs). However, executing quantum algorithms…
Molecule optimization is a fundamental task for accelerating drug discovery, with the goal of generating new valid molecules that maximize multiple drug properties while maintaining similarity to the input molecule. Existing generative…
Crashing ocean waves, cappuccino froths and microfluidic bubble crystals are examples of foamy flows. Foamy flows are critical in numerous natural and industrial processes and remain notoriously difficult to compute as they involve coupled,…
Discrete Fracture Network models are largely used for very large scale geological flow simulations. For this reason numerical methods require an investigation of tools for efficient parallel solutions on High Performance Computing systems.…
We present MOFA, an open-source generative AI (GenAI) plus simulation workflow for high-throughput generation of metal-organic frameworks (MOFs) on large-scale high-performance computing (HPC) systems. MOFA addresses key challenges in…
Molecular optimization is a key challenge in drug discovery and material science domain, involving the design of molecules with desired properties. Existing methods focus predominantly on single-property optimization, necessitating…
Quantitative proteomics plays a central role in uncovering regulatory mechanisms, identifying disease biomarkers, and guiding the development of precision therapies. These insights are often obtained through complex Bayesian models, whose…
Electronic structure calculations based on density-functional theory (DFT) represent a significant part of today's HPC workloads and pose high demands on high-performance computing resources. To perform these quantum-mechanical DFT…
Structure-based virtual screening must address a combinatorial explosion arising from up to 10^60 drug-like molecules, multiple conformations of proteins and ligands, and all possible spatial translations and rotations of ligands within the…
Small molecules exhibiting desirable property profiles are often discovered through an iterative process of designing, synthesizing, and testing sets of molecules. The selection of molecules to synthesize from all possible candidates is a…
Natural frequencies and normal modes are basic properties of a structure which play important roles in analyses of its vibrational characteristics. As their computation reduces to solving eigenvalue problems, it is a natural arena for…
Massive numbers of nodes will be connected in future wireless networks. This brings great difficulty to collect a large amount of data. Instead of collecting the data individually, computation over multi-access channel (CoMAC) provides an…
Retrieval-Augmented Generation (RAG) systems are increasingly deployed on large-scale document collections, often comprising millions of documents and tens of millions of text chunks. In industrial-scale retrieval platforms, scalability is…
Electronic structure calculations of molecular systems are among the most promising applications for fault-tolerant quantum computing (FTQC) in quantum chemistry and drug design. However, while recent algorithmic advancements such as…
Mission planning often involves optimising the use of ISR (Intelligence, Surveillance and Reconnaissance) assets in order to achieve a set of mission objectives within allowed parameters subject to constraints. The missions of interest…
Corrosion presents a major challenge to the longevity and reliability of products across various industries, particularly in the aerospace sector. Corrosion arises from chemical processes occurring on an atomistic scale, which lead to…
Molecular optimization is a fundamental goal in the chemical sciences and is of central interest to drug and material design. In recent years, significant progress has been made in solving challenging problems across various aspects of…