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Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations
Hu, Jinming, Nawaz, Hassan, Rui, Yuting, Chi, Lijie, Ullah, Arif, Dral, Pavlo O.
We have developed Aitomia - a platform powered by AI to assist in performing AI-driven atomistic and quantum chemical (QC) simulations. This evolving intelligent assistant platform is equipped with chatbots and AI agents to help experts and guide non-experts in setting up and running atomistic simulations, monitoring their computational status, analyzing simulation results, and summarizing them for the user in both textual and graphical forms. We achieve these goals by exploiting large language models that leverage the versatility of our MLatom ecosystem, supporting AI-enhanced computational chemistry tasks ranging from ground-state to excited-state calculations, including geometry optimizations, thermochemistry, and spectral calculations. The multi-agent implementation enables autonomous executions of the complex computational workflows, such as the computation of the reaction enthalpies. Aitomia is the first intelligent assistant publicly accessible online on a cloud computing platform for atomistic simulations of broad scope (Aitomistic Hub at https://aitomistic.xyz). It may also be deployed locally as described at http://mlatom.com/aitomia. Aitomia is expected to lower the barrier to performing atomistic simulations, thereby democratizing simulations and accelerating research and development in relevant fields.
A survey of top-down approaches for human pose estimation
Nguyen, Thong Duy, Kresovic, Milan
Human pose estimation in two-dimensional images videos has been a hot topic in the computer vision problem recently due to its vast benefits and potential applications for improving human life, such as behaviors recognition, motion capture and augmented reality, training robots, and movement tracking. Many state-of-the-art methods implemented with Deep Learning have addressed several challenges and brought tremendous remarkable results in the field of human pose estimation. Approaches are classified into two kinds: the two-step framework (top-down approach) and the part-based framework (bottom-up approach). While the two-step framework first incorporates a person detector and then estimates the pose within each box independently, detecting all body parts in the image and associating parts belonging to distinct persons is conducted in the part-based framework. This paper aims to provide newcomers with an extensive review of deep learning methods-based 2D images for recognizing the pose of people, which only focuses on top-down approaches since 2016. The discussion through this paper presents significant detectors and estimators depending on mathematical background, the challenges and limitations, benchmark datasets, evaluation metrics, and comparison between methods.
Bottom-up approaches for multi-person pose estimation and it's applications: A brief review
Kresović, Milan, Nguyen, Thong Duy
Human Pose Estimation (HPE) is one of the fundamental problems in computer vision. It has applications ranging from virtual reality, human behavior analysis, video surveillance, anomaly detection, self-driving to medical assistance. The main objective of HPE is to obtain the person's posture from the given input. Among different paradigms for HPE, one paradigm is called bottom-up multi-person pose estimation. In the bottom-up approach, initially, all the key points of the targets are detected, and later in the optimization stage, the detected key points are associated with the corresponding targets. This review paper discussed the recent advancements in bottom-up approaches for the HPE and listed the possible high-quality datasets used to train the models. Additionally, a discussion of the prominent bottom-up approaches and their quantitative results on the standard performance matrices are given. Finally, the limitations of the existing methods are highlighted, and guidelines of the future research directions are given.