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

This article proposes to auto-encode text at byte-level using convolutional networks with a recursive architecture. The motivation is to explore whether it is possible to have scalable and homogeneous text generation at byte-level in a…

This work introduces MiDi, a novel diffusion model for jointly generating molecular graphs and their corresponding 3D arrangement of atoms. Unlike existing methods that rely on predefined rules to determine molecular bonds based on the 3D…

Prediction of protein-ligand complexes for flexible proteins remains still a challenging problem in computational structural biology and drug design. Here we present two novel deep neural network approaches with significant improvement in…

Advancements in neural machinery have led to a wide range of algorithmic solutions for molecular property prediction. Two classes of models in particular have yielded promising results: neural networks applied to computed molecular…

Unlike vision and language data which usually has a unique format, molecules can naturally be characterized using different chemical formulations. One can view a molecule as a 2D graph or define it as a collection of atoms located in a 3D…

Indoor scene generation aims at creating shape-compatible, style-consistent furniture arrangements within a spatially reasonable layout. However, most existing approaches primarily focus on generating plausible furniture layouts without…

Gene Ontology (GO) is the primary gene function knowledge base that enables computational tasks in biomedicine. The basic element of GO is a term, which includes a set of genes with the same function. Existing research efforts of GO mainly…

The (variational) graph auto-encoder and its variants have been popularly used for representation learning on graph-structured data. While the encoder is often a powerful graph convolutional network, the decoder reconstructs the graph…

Molecule representation learning is crucial for understanding and predicting molecular properties. However, conventional atom-centric models, which treat chemical bonds merely as pairwise interactions, often overlook complex bond-level…

An iterative decoding algorithm for convolutional codes is presented. It successively processes $N$ consecutive blocks of the received word in order to decode the first block. A bound is presented showing which error configurations can be…

Molecular optimization aims to discover novel molecules with desirable properties. Two fundamental challenges are: (i) it is not trivial to generate valid molecules in a controllable way due to hard chemical constraints such as the valency…

Deep generative models for graph-structured data offer a new angle on the problem of chemical synthesis: by optimizing differentiable models that directly generate molecular graphs, it is possible to side-step expensive search procedures in…

The automatic analysis of chemical literature has immense potential to accelerate the discovery of new materials and drugs. Much of the critical information in patent documents and scientific articles is contained in figures, depicting the…

A major challenge in the pharmaceutical industry is to design novel molecules with specific desired properties, especially when the property evaluation is costly. Here, we propose MNCE-RL, a graph convolutional policy network for molecular…

The task of deducing three-dimensional molecular configurations from their two-dimensional graph representations holds paramount importance in the fields of computational chemistry and pharmaceutical development. The rapid advancement of…

Graph encoders in AMR-to-text generation models often rely on neighborhood convolutions or global vertex attention. While these approaches apply to general graphs, AMRs may be amenable to encoders that target their tree-like structure. By…

While stabilizer tableaus have proven exceptionally useful as a descriptive tool for additive quantum codes, they offer little guidance for concrete constructions or coding algorithm analysis. We introduce a representation of stabilizer…

Identifying molecules that exhibit some pre-specified properties is a difficult problem to solve. In the last few years, deep generative models have been used for molecule generation. Deep Graph Variational Autoencoders are among the most…

We propose a new encoder-decoder approach to learn distributed sentence representations that are applicable to multiple purposes. The model is learned by using a convolutional neural network as an encoder to map an input sentence into a…

This work presents the use of graph learning for the prediction of multi-step experimental outcomes for applications across experimental research, including material science, chemistry, and biology. The viability of geometric learning for…