相关论文: CrysFieldExplorer: a software for rapid optimizati…
Crystal structure predictions based on the combination of first-principles calculations and machine learning have achieved significant success in materials science. However, most of these approaches are limited to predicting specific…
The covariance matrix adaptation evolution strategy (CMA-ES) has been highly effective in black-box continuous optimization, as demonstrated by its success in both benchmark problems and various real-world applications. To address the need…
Quantum computers provide new avenues to access ground and excited state properties of systems otherwise difficult to simulate on classical hardware. New approaches using subspaces generated by real-time evolution have shown efficiency in…
We present the official release of the EFfective Field theORy surrogaTe (Effort), a novel and efficient emulator designed for the Effective Field Theory of Large-Scale Structure (EFTofLSS). This tool combines state-of-the-art numerical…
Systolic arrays have been widely used for accelerating HPC and deep learning applications. There is a plethora of previous works on the performance tuning of systolic arrays, but usually based on a number of oversimplified assumptions…
The work to be described falls into three parts: (1) The computer-controlled CW spectrometer was designed to supplement the Manchester pulsed microwave spectrometer in situations where rapid nuclear relaxation makes spin-echo spectroscopy…
In this work, we propose KPerfIR, a novel multilevel compiler-centric infrastructure to enable the development of customizable, extendable, and portable profiling tools tailored for modern artificial intelligence (AI) workloads on modern…
Efficient parameter identification of electrochemical models is crucial for accurate monitoring and control of lithium-ion cells. This process becomes challenging when applied to complex models that rely on a considerable number of…
Extremum Seeking Control (ESC) is a well-known set of continuous time algorithms for model-free optimization of a cost function. One issue for ESCs is the convergence rates of parameters to extrema of unknown cost functions. The local…
We present a software framework for statistical data analysis, called HistFitter, that has been used extensively by the ATLAS Collaboration to analyze big datasets originating from proton-proton collisions at the Large Hadron Collider at…
Electronic materials exhibiting phase transitions between metastable states (e.g., metal-insulator transition materials with abrupt electrical resistivity transformations) are challenging to decode. For these materials, conventional machine…
Generative modeling of crystal structures is significantly challenged by the complexity of input data, which constrains the ability of these models to explore and discover novel crystals. This complexity often confines de novo design…
Precise, real-time monitoring of magnetic field evolution is important in applications including magnetic navigation and searches for physics beyond the standard model. One main field-monitoring technique, the spin-precession magnetometer…
Organic molecular crystals are ideally placed to become next-generation piezoelectric materials due to their diverse chemistries that can be used to engineer tailor-made solid-state assemblies. Using crystal engineering principles, and…
This paper presents hep-aid, a modular Python library conceived for utilising, implementing, and developing parameter scan algorithms. Originally devised for sample-efficient, multi-objective active search approaches in computationally…
Accurately determining the crystallographic structure of a material, organic or inorganic, is a critical primary step in material development and analysis. The most common practices involve analysis of diffraction patterns produced in…
This paper presents the FS-Planner, a fast graph-search planner based on a modified Lazy Theta* algorithm that exploits the analytical properties of Euclidean Distance Fields (EDFs). We introduce a new cost function that integrates an…
In Sequential Recommendation Systems (SRecsys), traditional training approaches that rely on Cross-Entropy (CE) loss often prioritize accuracy but fail to align well with user satisfaction metrics. CE loss focuses on maximizing the…
Experimentally obtained X-ray diffraction (XRD) patterns can be difficult to solve, precluding the full characterization of materials, pharmaceuticals, and geological compounds. Herein, we propose a method based upon a multi-objective…
We presented a new 3D refinement method for Cryo-EM single particle analysis which can improve the resolution of final electron density map in this paper. We proposed to enforce both sparsity and smoothness to improve the regularity of…