相关论文: Inorganic Synthesis Reaction Condition Prediction …

Variational Auto-Encoders (VAEs) have been widely applied for learning compact, low-dimensional latent representations of high-dimensional data. When the correlation structure among data points is available, previous work proposed…

Electromyogram (EMG)-based motion classification using machine learning has been widely employed in applications such as prosthesis control. While previous studies have explored generating synthetic patterns of combined motions to reduce…

Materials synthesis optimization is constrained by serial feedback processes that rely on manual tools and intuition across multiple siloed modes of characterization. We automate and generalize feature extraction of reflection high-energy…

Automatically generating financial report from a piece of news is quite a challenging task. Apparently, the difficulty of this task lies in the lack of sufficient background knowledge to effectively generate long financial report. To…

Deep learning has significantly advanced and accelerated de novo molecular generation. Generative networks, namely Variational Autoencoders (VAEs) can not only randomly generate new molecules, but also alter molecular structures to optimize…

Nuclear materials are often demanded to function for extended time in extreme environments, including high radiation fluxes and transmutation, high temperature and temperature gradients, stresses, and corrosive coolants. They also have a…

Molecular generative models often assume meaningful latent geometry, but apparent property predictability can reflect sequence-level shortcuts rather than chemical organization. We study this issue in an unsupervised autoregressive…

Accurately predicting chemical reaction outcomes and potential byproducts is a fundamental task of modern chemistry, enabling the efficient design of synthetic pathways and driving progress in chemical science. Reaction mechanism, which…

Phase-field models accurately simulate microstructure evolution, but their dependence on solving complex differential equations makes them computationally expensive. This work achieves a significant acceleration via a novel deep…

The task of concept prerequisite chain learning is to automatically determine the existence of prerequisite relationships among concept pairs. In this paper, we frame learning prerequisite relationships among concepts as an unsupervised…

Variational Autoencoders and Generative Adversarial Networks remained the state-of-the-art (SOTA) generative models until 2022. Now they are superseded by diffusion-based models. Efforts to improve traditional models have stagnated as a…

Data Assimilation is the process in which we improve the representation of the state of a physical system by combining information coming from a numerical model, real-world observations, and some prior modelling. It is widely used to model…

We present a new supervised learning technique for the Variational AutoEncoder (VAE) that allows it to learn a causally disentangled representation and generate causally disentangled outcomes simultaneously. We call this approach Causally…

Retrosynthesis prediction is a fundamental problem in organic synthesis, where the task is to identify precursor molecules that can be used to synthesize a target molecule. A key consideration in building neural models for this task is…

Synthesizers are essential in modern music production. However, their complex timbre parameters, often filled with technical terms, require expertise. This research introduces a method of timbre control in wavetable synthesis that is…

Predicting customers' long-term revenue from sparse and irregular transaction data is central to marketing resource allocation in non-contractual settings, yet existing approaches face a trade-off. Traditional probabilistic customer base…

Variational autoencoders are powerful algorithms for identifying dominant latent structure in a single dataset. In many applications, however, we are interested in modeling latent structure and variation that are enriched in a target…

In this paper, we propose a Conditioned Variational Autoencoder (C-VAE) for constrained top-N item recommendation where the recommended items must satisfy a given condition. The proposed model architecture is similar to a standard VAE in…

Recent advances in generative AI offer promising solutions for synthetic data generation but often rely on large datasets for effective training. To address this limitation, we propose a novel generative model that learns from limited data…

In recent years, deep generative models for graphs have been used to generate new molecules. These models have produced good results, leading to several proposals in the literature. However, these models may have troubles learning some of…