相关论文: Improving VAE based molecular representations for …

Predicting the chemical properties of compounds is crucial in discovering novel materials and drugs with specific desired characteristics. Recent significant advances in machine learning technologies have enabled automatic predictive…

Representation learning seeks to expose certain aspects of observed data in a learned representation that's amenable to downstream tasks like classification. For instance, a good representation for 2D images might be one that describes only…

Identifying customer segments in retail banking portfolios with different risk profiles can improve the accuracy of credit scoring. The Variational Autoencoder (VAE) has shown promising results in different research domains, and it has been…

Molecular property prediction constitutes a cornerstone of drug discovery and materials science, necessitating models capable of disentangling complex structure-property relationships across diverse molecular modalities. Existing approaches…

Often the analysis of time-dependent chemical and biophysical systems produces high-dimensional time-series data for which it can be difficult to interpret which individual features are most salient. While recent work from our group and…

Given the notably increasing complexity of mathematical models to study realistic systems and their coupling to their environment that constrains their dynamics, both analytical approaches and numerical methods that build on these models,…

Chemists in search of structure-property relationships face great challenges due to limited high quality, concordant datasets. Machine learning (ML) has significantly advanced predictive capabilities in chemical sciences, but these modern…

Neural methods of molecule property prediction require efficient encoding of structure and property relationship to be accurate. Recent work using graph algorithms shows limited generalization in the latent molecule encoding space. We build…

We extend variational autoencoders (VAEs) to collaborative filtering for implicit feedback. This non-linear probabilistic model enables us to go beyond the limited modeling capacity of linear factor models which still largely dominate…

Most machine learning models for materials science rely on descriptors based on materials compositions and structures, even though the chemical bond has been proven to be a valuable concept for predicting materials properties. Over the…

Over the past six years, molecular transformer models have become key tools in drug discovery. Most existing models are pre-trained on large, unlabeled datasets such as ZINC or ChEMBL. However, the extent to which large-scale pre-training…

Classical methods for model order selection often fail in scenarios with low SNR or few snapshots. Deep learning-based methods are promising alternatives for such challenging situations as they compensate lack of information in the…

Despite advances in deep probabilistic models, learning discrete latent representations remains challenging. This work introduces a novel method to improve inference in discrete Variational Autoencoders by reframing the inference problem…

Quantum machine learning methods often rely on fixed, hand-crafted quantum encodings that may not capture optimal features for downstream tasks. In this work, we study the power of quantum autoencoders in learning data-driven quantum…

Optimization in the latent space of variational autoencoders is a promising approach to generate high-dimensional discrete objects that maximize an expensive black-box property (e.g., drug-likeness in molecular generation, function…

Revealing and analyzing the various properties of materials is an essential and critical issue in the development of materials, including batteries, semiconductors, catalysts, and pharmaceuticals. Traditionally, these properties have been…

In this thesis, we develop methods to enhance the interpretability of recent representation learning techniques in natural language processing (NLP) while accounting for the unavailability of annotated data. We choose to leverage…

Learning from heterogeneous data poses challenges such as combining data from various sources and of different types. Meanwhile, heterogeneous data are often associated with missingness in real-world applications due to heterogeneity and…

Variational Autoencoders for multimodal data hold promise for many tasks in data analysis, such as representation learning, conditional generation, and imputation. Current architectures either share the encoder output, decoder input, or…

We consider the task of estimating variational autoencoders (VAEs) when the training data is incomplete. We show that missing data increases the complexity of the model's posterior distribution over the latent variables compared to the…