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

Prediction and control of chemical mixing are vital for many scientific areas such as subsurface reactive transport, climate modeling, combustion, epidemiology, and pharmacology. Due to the complex nature of mixing in heterogeneous and…

Recurrent Neural Networks were, until recently, one of the best ways to capture the timely dependencies in sequences. However, with the introduction of the Transformer, it has been proven that an architecture with only attention-mechanisms…

We address a fundamental problem in chemistry known as chemical reaction product prediction. Our main insight is that the input reactant and reagent molecules can be jointly represented as a graph, and the process of generating product…

Synthesis planning and reaction outcome prediction are two fundamental problems in computer-aided organic chemistry for which a variety of data-driven approaches have emerged. Natural language approaches that model each problem as a…

Deep neural networks have achieved state of the art accuracy at classifying molecules with respect to whether they bind to specific protein targets. A key breakthrough would occur if these models could reveal the fragment pharmacophores…

Mechanistic understanding of organic reactions can facilitate reaction development, impurity prediction, and in principle, reaction discovery. While several machine learning models have sought to address the task of predicting reaction…

Despite recent advances of data acquisition and algorithms development, machine learning (ML) faces tremendous challenges to being adopted in practical catalyst design, largely due to its limited generalizability and poor explainability.…

Recent progress in multimodal graph neural networks has demonstrated that augmenting atomic XYZ geometries with textual chemical descriptors can enhance predictive accuracy across a range of electronic and thermodynamic properties. However,…

Neuro-symbolic methods integrate neural architectures, knowledge representation and reasoning. However, they have been struggling at both dealing with the intrinsic uncertainty of the observations and scaling to real-world applications.…

Named entity recognition (NER) is an important research problem in natural language processing. There are three types of NER tasks, including flat, nested and discontinuous entity recognition. Most previous sequential labeling models are…

In vision-based action recognition, spatio-temporal features from different modalities are used for recognizing activities. Temporal modeling is a long challenge of action recognition. However, there are limited methods such as pre-computed…

The cornerstone of computational drug design is the calculation of binding affinity between two biological counterparts, especially a chemical compound, i.e., a ligand, and a protein. Predicting the strength of protein-ligand binding with…

Solving for detailed chemical kinetics remains one of the major bottlenecks for computational fluid dynamics simulations of reacting flows using a finite-rate-chemistry approach. This has motivated the use of fully connected artificial…

Speech Emotion Recognition is a crucial area of research in human-computer interaction. While significant work has been done in this field, many state-of-the-art networks struggle to accurately recognize emotions in speech when the data is…

State-of-the-art visual grounding models can achieve high detection accuracy, but they are not designed to distinguish between all objects versus only certain objects of interest. In natural language, in order to specify a particular object…

Chemical reactions are the fundamental building blocks of drug design and organic chemistry research. In recent years, there has been a growing need for a large-scale deep-learning framework that can efficiently capture the basic rules of…

The convolutional neural network (CNN) has become a powerful tool for various biomedical image analysis tasks, but there is a lack of visual explanation for the machinery of CNNs. In this paper, we present a novel algorithm,…

Expressive text encoders such as RNNs and Transformer Networks have been at the center of NLP models in recent work. Most of the effort has focused on sentence-level tasks, capturing the dependencies between words in a single sentence, or…

Emotion Recognition in Conversations (ERC) facilitates a deeper understanding of the emotions conveyed by speakers in each utterance within a conversation. Recently, Graph Neural Networks (GNNs) have demonstrated their strengths in…

Different from universal object detection, referring expression comprehension (REC) aims to locate specific objects referred to by natural language expressions. The expression provides high-level concepts of relevant visual and contextual…