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Physics-informed active learning for accelerating quantum chemical simulations
Apr 18, 2024
Quantum chemical simulations can be greatly accelerated by constructing machine learning potentials, which is often done using active learning (AL). The usefulness of the constructed potentials is often limited by the high effort required and their insufficient robustness in the simulations. Here we introduce the end-to-end AL for constructing robust data-efficient potentials with affordable investment of time and resources and minimum human interference. Our AL protocol is based on the physics-informed sampling of training points, automatic selection of initial data, and uncertainty quantification. The versatility of this protocol is shown in our implementation of quasi-classical molecular dynamics for simulating vibrational spectra, conformer search of a key biochemical molecule, and time-resolved mechanism of the Diels-Alder reaction. These investigations took us days instead of weeks of pure quantum chemical calculations on a high-performance computing cluster.
MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows
Oct 31, 2023Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program package designed to leverage the power of ML to enhance typical computational chemistry simulations and to create complex workflows. This open-source package provides plenty of choice to the users who can run simulations with the command line options, input files, or with scripts using MLatom as a Python package, both on their computers and on the online XACS cloud computing at XACScloud.com. Computational chemists can calculate energies and thermochemical properties, optimize geometries, run molecular and quantum dynamics, and simulate (ro)vibrational, one-photon UV/vis absorption, and two-photon absorption spectra with ML, quantum mechanical, and combined models. The users can choose from an extensive library of methods containing pre-trained ML models and quantum mechanical approximations such as AIQM1 approaching coupled-cluster accuracy. The developers can build their own models using various ML algorithms. The great flexibility of MLatom is largely due to the extensive use of the interfaces to many state-of-the-art software packages and libraries.
Temporal Spatial-Adaptive Interpolation with Deformable Refinement for Electron Microscopic Images
Jan 17, 2021
Recently, flow-based methods have achieved promising success in video frame interpolation. However, electron microscopic (EM) images suffer from unstable image quality, low PSNR, and disorderly deformation. Existing flow-based interpolation methods cannot precisely compute optical flow for EM images since only predicting each position's unique offset. To overcome these problems, we propose a novel interpolation framework for EM images that progressively synthesizes interpolated features in a coarse-to-fine manner. First, we extract missing intermediate features by the proposed temporal spatial-adaptive (TSA) interpolation module. The TSA interpolation module aggregates temporal contexts and then adaptively samples the spatial-related features with the proposed residual spatial adaptive block. Second, we introduce a stacked deformable refinement block (SDRB) further enhance the reconstruction quality, which is aware of the matching positions and relevant features from input frames with the feedback mechanism. Experimental results demonstrate the superior performance of our approach compared to previous works, both quantitatively and qualitatively.