相关论文: Retrosynthetic reaction prediction using neural se…

Many important NLP problems can be posed as dual-sequence or sequence-to-sequence modeling tasks. Recent advances in building end-to-end neural architectures have been highly successful in solving such tasks. In this work we propose a new…

We describe a neural transducer that maintains the flexibility of standard sequence-to-sequence (seq2seq) models while incorporating hierarchical phrases as a source of inductive bias during training and as explicit constraints during…

Predicting chemical reactions, a fundamental challenge in chemistry, involves forecasting the resulting products from a given reaction process. Conventional techniques, notably those employing Graph Neural Networks (GNNs), are often limited…

Machine learning approaches have become popular for molecular modeling tasks, including molecular force fields and properties prediction. Traditional supervised learning methods suffer from scarcity of labeled data for particular tasks,…

With the rise of data-driven reaction prediction models, effective reaction descriptors are crucial for bridging the gap between real-world chemistry and digital representations. However, general-purpose, reaction-wise descriptors remain…

Deep learning became the method of choice in recent year for solving a wide variety of predictive analytics tasks. For sequence prediction, recurrent neural networks (RNN) are often the go-to architecture for exploiting sequential…

Due to the intrinsic complexity and nonlinearity of chemical reactions, direct applications of traditional machine learning algorithms may face with many difficulties. In this study, through two concrete examples with biological background,…

A reverse dictionary takes the description of a target word as input and outputs the target word together with other words that match the description. Existing reverse dictionary methods cannot deal with highly variable input queries and…

Polymers are candidate materials for a wide range of sustainability applications such as carbon capture and energy storage. However, computational polymer discovery lacks automated analysis of reaction pathways and stability assessment…

Reasoning models are large language models that emit a long chain-of-thought before answering, providing both higher accuracy and explicit reasoning for their response. A major question has been whether language model reasoning generalizes…

Data-driven models for predicting dynamic responses of linear and nonlinear systems are of great importance due to their wide application from probabilistic analysis to inverse problems such as system identification and damage diagnosis. In…

Robots need to be able to adapt to unexpected changes in the environment such that they can autonomously succeed in their tasks. However, hand-designing feedback models for adaptation is tedious, if at all possible, making data-driven…

Pre-trained large language models demonstrate potential in extracting information from DNA sequences, yet adapting to a variety of tasks and data modalities remains a challenge. To address this, we propose DNAGPT, a generalized DNA…

Fast and accurate treatment of collisions in the context of modern N-body planet formation simulations remains a challenging task due to inherently complex collision processes. We aim to tackle this problem with machine learning (ML), in…

Action recognition is a fundamental problem in computer vision with a lot of potential applications such as video surveillance, human computer interaction, and robot learning. Given pre-segmented videos, the task is to recognize actions…

We present a comparison of word-based and character-based sequence-to-sequence models for data-to-text natural language generation, which generate natural language descriptions for structured inputs. On the datasets of two recent generation…

Recent work has shown that commonly available machine reading comprehension (MRC) datasets can be used to train high-performance neural information retrieval (IR) systems. However, the evaluation of neural IR has so far been limited to…

Effectively learning from sequential data is a longstanding goal of Artificial Intelligence, especially in the case of long sequences. From the dawn of Machine Learning, several researchers have pursued algorithms and architectures capable…

We report a flexible language-model based deep learning strategy, applied here to solve complex forward and inverse problems in protein modeling, based on an attention neural network that integrates transformer and graph convolutional…

Developing models with high interpretability and even deriving formulas to quantify relationships between biological data is an emerging need. We propose here a framework for ab initio derivation of sequence motifs and linear formula using…