Search Results for author: Pavlo O. Dral

Found 4 papers, 3 papers with code

Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations

no code implementations • 13 May 2025 • Jinming Hu, Hassan Nawaz, Yuting Rui, Lijie Chi, Arif Ullah, Pavlo O. Dral

We have developed Aitomia - a platform powered by AI to assist in performing AI-driven atomistic and quantum chemical (QC) simulations.

Computational chemistry RAG

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All-in-one foundational models learning across quantum chemical levels

2 code implementations • 18 Sep 2024 • Yuxinxin Chen, Pavlo O. Dral

Here we introduce the all-in-one (AIO) ANI model architecture based on multimodal learning which can learn an arbitrary number of QC levels.

All Cloud Computing +1

80

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Physics-informed active learning for accelerating quantum chemical simulations

1 code implementation • 18 Apr 2024 • Yi-Fan Hou, Lina Zhang, Quanhao Zhang, Fuchun Ge, Pavlo O. Dral

Quantum chemical simulations can be greatly accelerated by constructing machine learning potentials, which is often done using active learning (AL).

Active Learning Uncertainty Quantification

80

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MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows

1 code implementation • 31 Oct 2023 • Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou

MLatom 3 is a program package designed to leverage the power of ML to enhance typical computational chemistry simulations and to create complex workflows.

Cloud Computing Computational chemistry

80

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