相关论文: Improving VAE based molecular representations for …

Molecular representation learning aims to learn vector embeddings that capture molecular structure and geometry, thereby enabling property prediction and downstream scientific applications. In many AI for science tasks, labeled data are…

Variational autoencoders (VAEs) are a popular generative model used to approximate distributions. The encoder part of the VAE is used in amortized learning of latent variables, producing a latent representation for data samples. Recently,…

Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have employed strings, fingerprints, global…

Electron, optical, and scanning probe microscopy methods are generating ever increasing volume of image data containing information on atomic and mesoscale structures and functionalities. This necessitates the development of the machine…

Variational autoencoders (VAEs) are widely used deep generative models capable of learning unsupervised latent representations of data. Such representations are often difficult to interpret or control. We consider the problem of…

In the computational prediction of chemical compound properties, molecular descriptors and fingerprints encoded to low dimensional vectors are used. The selection of proper molecular descriptors and fingerprints is both important and…

In the field of machine learning, it is still a critical issue to identify and supervise the learned representation without manually intervening or intuition assistance to extract useful knowledge or serve for the downstream tasks. In this…

We propose a variational autoencoder (VAE)-based model for building forward and inverse structure-property linkages, a problem of paramount importance in computational materials science. Our model systematically combines VAE with…

Variational autoencoders (VAEs) provide an effective and simple method for modeling complex distributions. However, training VAEs often requires considerable hyperparameter tuning to determine the optimal amount of information retained by…

Introduction: Computational modeling has rapidly advanced over the last decades, especially to predict molecular properties for chemistry, material science and drug design. Recently, machine learning techniques have emerged as a powerful…

Machine learning has emerged as a new tool in chemistry to bypass expensive experiments or quantum-chemical calculations, for example, in high-throughput screening applications. However, many machine learning studies rely on small data…

Molecular property prediction is essential for drug discovery. In recent years, deep learning methods have been introduced to this area and achieved state-of-the-art performances. However, most of existing methods ignore the intrinsic…

Variational autoencoders (VAEs) are used for transfer learning across various research domains such as music generation or medical image analysis. However, there is no principled way to assess before transfer which components to retrain or…

We present a novel multimodal language model approach for predicting molecular properties by combining chemical language representation with physicochemical features. Our approach, MULTIMODAL-MOLFORMER, utilizes a causal multistage feature…

Accurate property data for chemical elements is crucial for materials design and manufacturing, but many of them are difficult to measure directly due to equipment constraints. While traditional methods use the properties of other elements…

Motivation: Despite advances in the computational analysis of high-throughput molecular profiling assays (e.g. transcriptomics), a dichotomy exists between methods that are simple and interpretable, and ones that are complex but with lower…

The answers to many unsolved problems lie in the intractable chemical space of molecules and materials. Machine learning techniques are rapidly growing in popularity as a way to compress and explore chemical space efficiently. One of the…

Variational autoencoders (VAEs) have ushered in a new era of unsupervised learning methods for complex distributions. Although these techniques are elegant in their approach, they are typically not useful for representation learning. In…

We propose a variational autoencoder (VAE) approach for parameter estimation in nonlinear mixed-effects models based on ordinary differential equations (NLME-ODEs) using longitudinal data from multiple subjects. In moderate dimensions,…

Multiple modalities often co-occur when describing natural phenomena. Learning a joint representation of these modalities should yield deeper and more useful representations. Previous generative approaches to multi-modal input either do not…