相关论文: Predicting bioaccumulation using molecular theory:…

The current trend in object detection and localization is to learn predictions with high capacity deep neural networks trained on a very large amount of annotated data and using a high amount of processing power. In this work, we propose a…

Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…

We propose a modeling approach to study how mature biofilms spread and colonize new surfaces by predicting the formation and growth of satellite colonies generated by dispersing biofilms. This model provides the basis for better…

Nowadays, the coupling of electronic structure and machine learning techniques serves as a powerful tool to predict chemical and physical properties of a broad range of systems. With the aim of improving the accuracy of predictions, a large…

Deep Learning has been shown to learn efficient representations for structured data such as image, text or audio. In this chapter, we present neural network architectures that are able to learn efficient representations of molecules and…

Generation of molecules with desired chemical and biological properties such as high drug-likeness, high binding affinity to target proteins, is critical for drug discovery. In this paper, we propose a probabilistic generative model to…

This study aims to determine a predictive model to learn students probability to pass their courses taken at the earliest stage of the semester. To successfully discover a good predictive model with high acceptability, accurate, and…

Molecular generation and molecular property prediction are both crucial for drug discovery, but they are often developed independently. Inspired by recent studies, which demonstrate that diffusion model, a prominent generative approach, can…

Machine learning has recently emerged as a powerful tool for generating new molecular and material structures. The success of state-of-the-art models stems from their ability to incorporate physical symmetries, such as translation,…

We analyze algorithmic and computational aspects of biological phenomena, such as replication and programmed death, in the context of machine learning. We use two different measures of neuron efficiency to develop machine learning…

Predicting the solubility of given molecules remains crucial in the pharmaceutical industry. In this study, we revisited this extensively studied topic, leveraging the capabilities of contemporary computing resources. We employed two…

Despite their importance in a wide variety of applications, the estimation of ionization cross sections for large molecules continues to present challenges for both experiment and theory. Machine learning algorithms have been shown to be an…

Generative models, especially diffusion models (DMs), have achieved promising results for generating feature-rich geometries and advancing foundational science problems such as molecule design. Inspired by the recent huge success of Stable…

Mobile robots on construction sites require accurate pose estimation to perform autonomous surveying and inspection missions. Localization in construction sites is a particularly challenging problem due to the presence of repetitive…

Living organisms rely on molecular networks, such as gene circuits and signaling pathways, for information processing and robust decision-making in crowded, noisy environments. Recent advances show that interacting biomolecules…

We propose a new learning-based approach for 3D particle field imaging using holography. Our approach uses a U-net architecture incorporating residual connections, Swish activation, hologram preprocessing, and transfer learning to cope with…

Machine learning (ML) outperforms traditional approaches in many molecular design tasks. ML models usually predict molecular properties from a 2D chemical graph or a single 3D structure, but neither of these representations accounts for the…

Plant biomass estimation is critical due to the variability of different environmental factors and crop management practices associated with it. The assessment is largely impacted by the accurate prediction of different environmental…

In this work, we propose a distributed adaptive observer for a class of nonlinear networked systems inspired by biophysical neural network models. Neural systems learn by adjusting intrinsic and synaptic weights in a distributed fashion,…

Accurate prediction of physical properties is critical for discovering and designing novel materials. Machine learning technologies have attracted significant attention in the materials science community for their potential for large-scale…