相关论文: A Two-Step Graph Convolutional Decoder for Molecul…

Generative deep learning has become pivotal in molecular design for drug discovery, materials science, and chemical engineering. A widely used paradigm is to pretrain neural networks on string representations of molecules and fine-tune them…

Dynamics on and of networks refer to changes in topology and node-associated signals, respectively and are pervasive in many socio-technological systems, including social, biological, and infrastructure networks. Due to practical…

We present a data-driven framework to automate the vectorization and machine interpretation of 2D engineering part drawings. In industrial settings, most manufacturing engineers still rely on manual reads to identify the topological and…

Convolutional neural networks with many layers have recently been shown to achieve excellent results on many high-level tasks such as image classification, object detection and more recently also semantic segmentation. Particularly for…

We improve automatic correction of grammatical, orthographic, and collocation errors in text using a multilayer convolutional encoder-decoder neural network. The network is initialized with embeddings that make use of character N-gram…

In genome-scale constraint-based metabolic models, gene deletion strategies are essential for achieving growth-coupled production, where cell growth and target metabolite synthesis occur simultaneously. Despite the inherently networked…

How to obtain informative representations of molecules is a crucial prerequisite in AI-driven drug design and discovery. Recent researches abstract molecules as graphs and employ Graph Neural Networks (GNNs) for molecular representation…

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…

Designing molecules with desirable physiochemical properties and functionalities is a long-standing challenge in chemistry, material science, and drug discovery. Recently, machine learning-based generative models have emerged as promising…

Deep generative models are able to suggest new organic molecules by generating strings, trees, and graphs representing their structure. While such models allow one to generate molecules with desirable properties, they give no guarantees…

Molecular optimization, which transforms a given input molecule X into another Y with desirable properties, is essential in molecular drug discovery. The traditional translating approaches, generating the molecular graphs from scratch by…

Image synthesis is a core problem in modern deep learning, and many recent architectures such as autoencoders and Generative Adversarial networks produce spectacular results on highly complex data, such as images of faces or landscapes.…

Developing new molecular compounds is crucial to address pressing challenges, from health to environmental sustainability. However, exploring the molecular space to discover new molecules is difficult due to the vastness of the space. Here…

Molecular representation learning methods typically tokenize molecules as individual atoms or use rigid, rule-based fragment decompositions, limiting their ability to capture meaningful chemical substructure context. We introduce…

We present Graformer, a novel Transformer-based encoder-decoder architecture for graph-to-text generation. With our novel graph self-attention, the encoding of a node relies on all nodes in the input graph - not only direct neighbors -…

High-performance deep learning depends on efficient tensor programs. In recent years, automatic tensor program optimization, also known as tensor compilation, has emerged as the primary approach to generating efficient tensor programs.…

Generative models for graph data are an important research topic in machine learning. Graph data comprise two levels that are typically analyzed separately: node-level properties such as the existence of a link between a pair of nodes, and…

A major challenge in computational chemistry is the generation of novel molecular structures with desirable pharmacological and physiochemical properties. In this work, we investigate the potential use of autoencoder, a deep learning…

The incredible success of transformers on sequence modeling tasks can be largely attributed to the self-attention mechanism, which allows information to be transferred between different parts of a sequence. Self-attention allows…

A constant-rate encoder--decoder pair is presented for a fairly large family of two-dimensional (2-D) constraints. Encoding and decoding is done in a row-by-row manner, and is sliding-block decodable. Essentially, the 2-D constraint is…