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The integration of machine learning techniques in materials discovery has become prominent in materials science research and has been accompanied by an increasing trend towards open-source data and tools to propel the field. Despite the…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
Traditional design cycles for new materials and assemblies have two fundamental drawbacks. The underlying physical relationships are often too complex to be precisely calculated and described. Aside from that, many unknown uncertainties,…
A novel two-phase molecule inference framework, mol-infer, has recently been developed to infer chemical graphs with prescribed abstract structures and desired property values through mixed integer linear programming (MILP) under the…
Amorphous and amorphous porous palladium are key materials for catalysis, hydrogen storage, and functional applications, but their complex structures present computational challenges. This study employs a deep neural network trained on…
This paper introduces a new notion of dimensionality of probabilistic models from an information-theoretic view point. We call it the "descriptive dimension"(Ddim). We show that Ddim coincides with the number of independent parameters for…
We present ChemXploreML, a modular desktop application designed for machine learning-based molecular property prediction. The framework's flexible architecture allows integration of any molecular embedding technique with modern machine…
The computational prediction of the structure and stability of hybrid organic-inorganic interfaces provides important insights into the measurable properties of electronic thin film devices, coatings, and catalyst surfaces and plays an…
Decades of hardware, methodological, and algorithmic development have propelled molecular dynamics (MD) simulations to the forefront of materials-modeling techniques, bridging the gap between electronic-structure theory and continuum…
This study addresses the challenge of accurately forecasting geometric deviations in manufactured components using advanced 3D surface analysis. Despite progress in modern manufacturing, maintaining dimensional precision remains difficult,…
We apply an artificial neural network to model and verify material properties. The neural network algorithm has a unique capability to handle incomplete data sets in both training and predicting, so it can regard properties as inputs…
Predicting material properties of 3D printed polymer products is a challenge in additive manufacturing due to the highly localized and complex manufacturing process. The microstructure of such products is fundamentally different from the…
Prediction and control of chemical mixing are vital for many scientific areas such as subsurface reactive transport, climate modeling, combustion, epidemiology, and pharmacology. Due to the complex nature of mixing in heterogeneous and…
The rapid evolution of artificial intelligence in drug discovery encounters challenges with generalization and extensive training, yet Large Language Models (LLMs) offer promise in reshaping interactions with complex molecular data. Our…
Understanding how nano- or micro-scale structures and material properties can be optimally configured to attain specific functionalities remains a fundamental challenge. Photonic metasurfaces, for instance, can be spectrally tuned through…
This paper extends the deep material network (DMN) proposed by Liu et al. (2019) to tackle general 3-dimensional (3D) problems with arbitrary material and geometric nonlinearities. It discovers a new way of describing multiscale…
Recently, there has been a growing interest in applying machine learning methods to problems in engineering mechanics. In particular, there has been significant interest in applying deep learning techniques to predicting the mechanical…
Deep learning models are widely used for the data-driven design of materials based on atomic force microscopy (AFM) and other scanning probe microscopy. These tools enhance efficiency in inverse design and characterization of materials.…
Self-driving labs (SDLs), employing automation and machine learning (ML) to accelerate experimental procedures, have enormous potential in the discovery of new materials. However, in thin film science, SDLs are mainly restricted to…
The exponential growth in the number of complex datasets every year requires more enhancement in machine learning methods to provide robust and accurate data classification. Lately, deep learning approaches have achieved surpassing results…