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Accurately predicting infrared (IR) spectra in computational chemistry using ab initio methods remains a challenge. Current approaches often rely on an empirical approach or on tedious anharmonic calculations, mainly adapted to semi-rigid…
Free energy profiles serve as a fundamental bridge between microscopic atomic fluctuations and macroscopic thermodynamic observables. Estimating the free energy profile along a reaction coordinate, referred to as the potential of mean force…
We propose advancing photonic in-memory computing through three-dimensional photonic-electronic integrated circuits using phase-change materials (PCM) and AlGaAs-CMOS technology. These circuits offer high precision (greater than 12 bits),…
Silicon carbide (SiC) divacancies are attractive candidates for spin defect qubits possessing long coherence times and optical addressability. The high activation barriers associated with SiC defect formation and motion pose challenges for…
Twisted multilayer graphene, characterized by its moir\'e patterns arising from inter-layer rotational misalignment, serves as a rich platform for exploring quantum phenomena. Machine learning interatomic potentials (MLIPs) are a promising…
Machine learning interatomic potentials (MLIPs) provide a computationally efficient alternative to quantum mechanical simulations for predicting material properties. Message-passing graph neural networks, commonly used in these MLIPs, rely…
We present an all-digital programmable machine learning accelerator chip for image classification, underpinning on the Tsetlin machine (TM) principles. The TM is an emerging machine learning algorithm founded on propositional logic,…
Accounting for nuclear quantum effects (NQEs) can significantly alter material properties at finite temperatures. Atomic modeling using the path-integral molecular dynamics (PIMD) method can fully account for such effects, but requires…
Achieving higher operational voltages, faster charging, and broader temperature ranges for Li-ion batteries necessitates advancements in electrolyte engineering. However, the complexity of optimizing combinations of solvents, salts, and…
Phosphorescent metal complexes have been under intense investigations as emissive dopants for energy efficient organic light emitting diodes (OLEDs). Among them, cyclometalated Pt(II) complexes are widespread triplet emitters with…
Arbitrary light potentials have proven to be a valuable and versatile tool in many quantum information and quantum simulation experiments with ultracold atoms. Using a phase-modulating spatial light modulator (SLM), we generate arbitrary…
High-entropy alloys (HEAs) and their two-dimensional counterparts (2D-HEAs) have recently attracted attention due to their tunable properties and catalytic potential, yet their chemical complexity makes direct density functional theory…
Aiming at drastic speedup for point-feature embeddings at test time, we propose a new framework that uses a pair of multi-layer perceptrons (MLP) and a lookup table (LUT) to transform point-coordinate inputs into high-dimensional features.…
Machine Learning Interatomic Potentials (MLIPs) are becoming a central tool in simulation-based chemistry. However, like most deep learning models, MLIPs struggle to make accurate predictions on out-of-distribution data or when trained in a…
The past few years have seen the development of ``universal'' machine-learning interatomic potentials (uMLIPs) capable of approximating the ground-state potential energy surface across a wide range of chemical structures and compositions…
Photoluminescence (PL) spectra are a versatile tool for exploring the electronic and optical properties of quantum defect systems. In this work, we investigate the PL spectra of the G center in silicon by combining first-principles…
Machine learning interatomic potentials (MLIPs) with broad chemical flexibility are important for atomistic simulations of compositionally complex materials such as high-entropy alloys. Here, we study two state-of-the-art MLIP frameworks,…
Machine learning interatomic potentials (MLIPs) have been widely used to facilitate large-scale molecular simulations with accuracy comparable to ab initio methods. In practice, MLIP-based molecular simulations often encounter the issue of…
A system-on-chip (SoC) photonic-electronic linear-algebra accelerator with the features of wavelength-division-multiplexing (WDM) based broadband photodetections and high-dimensional matrix-inversion operations fabricated in advanced…
We describe a accurate and fast pixel-based statistical method to interpolate fields of arbitrary spin on the sphere. We call this method Fast and Lean Interpolation on the Sphere (FLINTS). The method predicts the optimal interpolated…