相关论文: A Pre-trained Reaction Embedding Descriptor Captur…

Reaction virtual screening and discovery are fundamental challenges in chemistry and materials science, where traditional graph neural networks (GNNs) struggle to model multi-reactant interactions. In this work, we propose ChemHGNN, a…

Technological advancements in web platforms allow people to express and share emotions towards textual write-ups written and shared by others. This brings about different interesting domains for analysis; emotion expressed by the writer and…

Parsing chemical reaction diagrams from scientific literature is challenging due to heterogeneous layouts, intertwined visual elements, and the difficulty of integrating recognition and reasoning. Existing vision-language models advance…

Recent advancements in language models have started a new era of superior information retrieval and content generation, with embedding models playing an important role in optimizing data representation efficiency and performance. While…

Coarse-grained modeling in molecular simulations serves not only to extend accessible time and length scales beyond atomistic limits, but also to reduce high-dimensional chemical data to low-dimensional representations that expose the…

We cast retrosynthesis as a machine translation problem by introducing a special Tensor2Tensor, an entire attention-based and fully data-driven model. Given a data set comprising about 50,000 diverse reactions extracted from USPTO patents,…

We describe a fully data driven model that learns to perform a retrosynthetic reaction prediction task, which is treated as a sequence-to-sequence mapping problem. The end-to-end trained model has an encoder-decoder architecture that…

The design of interpretable deep learning models working in relational domains poses an open challenge: interpretable deep learning methods, such as Concept Bottleneck Models (CBMs), are not designed to solve relational problems, while…

Facial expressions play a crucial role in human communication serving as a powerful and impactful means to express a wide range of emotions. With advancements in artificial intelligence and computer vision, deep neural networks have emerged…

Encoder-decoder models have made great progress on handwritten mathematical expression recognition recently. However, it is still a challenge for existing methods to assign attention to image features accurately. Moreover, those…

Retrosynthesis analysis is a critical task in organic chemistry central to many important industries. Previously, various machine learning approaches have achieved promising results on this task by representing output molecules as strings…

In this paper, we propose a new method to identify biochemical reaction networks (i.e. both reactions and kinetic parameters) from heterogeneous datasets. Such datasets can contain (a) data from several replicates of an experiment performed…

In this report, we describe our Transformers for euphemism detection baseline (TEDB) submissions to a shared task on euphemism detection 2022. We cast the task of predicting euphemism as text classification. We considered Transformer-based…

Chemical reaction prediction remains a fundamental challenge in organic chemistry, where existing machine learning models face two critical limitations: sensitivity to input permutations (molecule/atom orderings) and inadequate modeling of…

Molecule-text modeling, which aims to facilitate molecule-relevant tasks with a textual interface and textual knowledge, is an emerging research direction. Beyond single molecules, studying reaction-text modeling holds promise for helping…

Learning low-dimensional representation for large number of products present in an e-commerce catalogue plays a vital role as they are helpful in tasks like product ranking, product recommendation, finding similar products, modelling…

The ability to reason beyond established knowledge allows Organic Chemists to solve synthetic problems and to invent novel transformations. Here, we propose a model which mimics chemical reasoning and formalises reaction prediction as…

Chemical reactivity models are developed to predict chemical reaction outcomes in the form of classification (success/failure) or regression (product yield) tasks. The vast majority of the reported models are trained solely on chemical…

The extraction of a scene graph with objects as nodes and mutual relationships as edges is the basis for a deep understanding of image content. Despite recent advances, such as message passing and joint classification, the detection of…

Finding the main product of a chemical reaction is one of the important problems of organic chemistry. This paper describes a method of applying a neural machine translation model to the prediction of organic chemical reactions. In order to…