相关论文: RxnScribe: A Sequence Generation Model for Reactio…

We present a differentiable formulation of abstract chemical reaction networks (CRNs) that can be trained to solve a variety of computational tasks. Chemical reaction networks are one of the most fundamental computational substrates used by…

Curriculum learning has shown promising improvements in multiple domains by training machine learning models from easy samples to hard ones. Previous works which either design rules or train models for scoring the difficulty highly rely on…

We present a framework for question answering that can efficiently scale to longer documents while maintaining or even improving performance of state-of-the-art models. While most successful approaches for reading comprehension rely on…

We propose a technique to detect and generate patterns in a network of locally interacting dynamical systems. Central to our approach is a novel spatial superposition logic, whose semantics is defined over the quad-tree of a partitioned…

Recurrent Neural Networks (RNNs) have achieved remarkable performance on a range of tasks. A key step to further empowering RNN-based approaches is improving their explainability and interpretability. In this work we present MEME: a model…

Graphs neural networks (GNNs) learn node features by aggregating and combining neighbor information, which have achieved promising performance on many graph tasks. However, GNNs are mostly treated as black-boxes and lack human intelligible…

Controllable and transparent text generation has been a long-standing goal in NLP. Almost as long-standing is a general idea for addressing this challenge: Parsing text to a symbolic representation, and generating from it. However, earlier…

The task here is to predict the toxicological activity of chemical compounds based on the Tox21 dataset, a benchmark in computational toxicology. After a domain-specific overview of chemical toxicity, we discuss current computational…

Chemical reaction networks (CRNs) formally model chemistry in a well-mixed solution. CRNs are widely used to describe information processing occurring in natural cellular regulatory networks, and with upcoming advances in synthetic biology,…

Graph-based reaction systems were recently introduced as a generalization of the intensely studied set-based reaction systems. They deal with simple edge-labeled directed graphs, and dynamic semantics of graph-based reaction systems is…

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…

Inferring chemical reaction networks (CRN) from concentration time series is a challenge encouragedby the growing availability of quantitative temporal data at the cellular level. This motivates thedesign of algorithms to infer the…

Drug Discovery is a fundamental and ever-evolving field of research. The design of new candidate molecules requires large amounts of time and money, and computational methods are being increasingly employed to cut these costs. Machine…

How to properly model graphs is a long-existing and important problem in NLP area, where several popular types of graphs are knowledge graphs, semantic graphs and dependency graphs. Comparing with other data structures, such as sequences…

Recurrent Neural Networks (RNNs) with attention mechanisms have obtained state-of-the-art results for many sequence processing tasks. Most of these models use a simple form of encoder with attention that looks over the entire sequence and…

Many analysis and prediction tasks require the extraction of structured data from unstructured texts. However, an annotation scheme and a training dataset have not been available for training machine learning models to mine structured data…

We consider how to generate chemical reaction networks (CRNs) from functional specifications. We propose a two-stage approach that combines synthesis by satisfiability modulo theories and Markov chain Monte Carlo based optimisation. First,…

Frame semantic parsing is a semantic analysis task based on FrameNet which has received great attention recently. The task usually involves three subtasks sequentially: (1) target identification, (2) frame classification and (3) semantic…

Many semantic video analysis tasks can benefit from multiple, heterogenous signals. For example, in addition to the original RGB input sequences, sequences of optical flow are usually used to boost the performance of human action…

Countless learning tasks require dealing with sequential data. Image captioning, speech synthesis, and music generation all require that a model produce outputs that are sequences. In other domains, such as time series prediction, video…