相关论文: Inorganic Synthesis Reaction Condition Prediction …

Accurately quantifying uncertainty in predictions and projections arising from irreducible internal climate variability is critical for informed decision making. Such uncertainty is typically assessed using ensembles produced with physics…

A common bottleneck for materials discovery is synthesis. While recent methodological advances have resulted in major improvements in the ability to predicatively design novel materials, researchers often still rely on trial-and-error…

There is growing interest in the detection and characterization of gravitational waves from postmerger oscillations of binary neutron stars. These signals contain information about the nature of the remnant and the high-density and…

The CVAE is one of the most widely-used models in trajectory prediction for AD. It captures the interplay between a driving context and its ground-truth future into a probabilistic latent space and uses it to produce predictions. In this…

One of the major shortcomings of variational autoencoders is the inability to produce generations from the individual modalities of data originating from mixture distributions. This is primarily due to the use of a simple isotropic Gaussian…

Predicting the outcome of a chemical reaction using efficient computational models can be used to develop high-throughput screening techniques. This can significantly reduce the number of experiments needed to be performed in a huge search…

Deep generative models (DGMs) can generate synthetic data samples that closely resemble the original dataset, addressing data scarcity. In this work, we developed a conditional variational autoencoder (CVAE) to augment critical heat flux…

For planning of power systems and for the calibration of operational tools, it is essential to analyse system performance in a large range of representative scenarios. When the available historical data is limited, generative models are a…

Materials informatics (MI), which uses artificial intelligence and data analysis techniques to improve the efficiency of materials development, is attracting increasing interest from industry. One of its main applications is the rapid…

The synthesis of inorganic crystalline materials is essential for modern technology, especially in quantum materials development. However, designing efficient synthesis workflows remains a significant challenge due to the precise…

Harnessing the recent advance in data science and materials science, it is feasible today to build predictive models for materials properties. In this study, we employ the data of high-throughput quantum mechanics calculations based on…

Variational Auto-Encoders (VAEs) are capable of learning latent representations for high dimensional data. However, due to the i.i.d. assumption, VAEs only optimize the singleton variational distributions and fail to account for the…

Predictive materials synthesis is the primary bottleneck in realizing new functional and quantum materials. Strategies for synthesis of promising materials are currently identified by time-consuming trial and error approaches and there are…

While generative models have shown great success in generating high-dimensional samples conditional on low-dimensional descriptors (learning e.g. stroke thickness in MNIST, hair color in CelebA, or speaker identity in Wavenet), their…

We investigate the construction of generative models capable of encoding physical constraints that can be hard to express explicitly. For the problem of inverse material design, where one seeks to design a material with a prescribed set of…

Under some initial and boundary conditions, the rapid reaction-thermal diffusion process taking place during frontal polymerization (FP) destabilizes the planar mode of front propagation, leading to spatially varying, complex hierarchical…

Synthesis planning is the process of recursively decomposing target molecules into available precursors. Computer-aided retrosynthesis can potentially assist chemists in designing synthetic routes, but at present it is cumbersome and…

In this study, a deep learning based conditional density estimation technique known as conditional variational auto-encoder (CVAE) is used to fill gaps typically observed in particle image velocimetry (PIV) measurements in combustion…

Machine learning models have recently emerged to predict whether hypothetical solid-state materials can be synthesized. These models aim to circumvent direct first-principles modeling of solid-state phase transformations, instead learning…

To aid in the automation of inorganic materials synthesis, we introduce an algorithm (ARROWS3) that guides the selection of precursors used in solid-state reactions. Given a target phase, ARROWS3 iteratively proposes experiments and learns…