相关论文: Translation between Molecules and Natural Language

In this study, we propose a method that distils representations of word meaning in context from a pre-trained masked language model in both monolingual and crosslingual settings. Word representations are the basis for context-aware lexical…

Natural language explanations promise to offer intuitively understandable explanations of a neural network's decision process in complex vision-language tasks, as pursued in recent VL-NLE models. While current models offer impressive…

Transformer-based large language models have remarkable potential to accelerate design optimization for applications such as drug development and materials discovery. Self-supervised pretraining of transformer models requires large-scale…

Large pretrained models such as GPT-3 have had tremendous impact on modern natural language processing by leveraging self-supervised learning to learn salient representations that can be used to readily finetune on a wide variety of…

Molecule property prediction has gained significant attention in recent years. The main bottleneck is the label insufficiency caused by expensive lab experiments. In order to alleviate this issue and to better leverage textual knowledge for…

Large language models (LMs) have rapidly become a mainstay in Natural Language Processing. These models are known to acquire rich linguistic knowledge from training on large amounts of text. In this paper, we investigate if pre-training on…

The extraction of molecular structures and reaction data from scientific documents is challenging due to their varied, unstructured chemical formats and complex document layouts. To address this, we introduce MolMole, a vision-based deep…

Molecular dynamics (MD) is a powerful approach for modelling molecular systems, but it remains computationally intensive on spatial and time scales of many macromolecular systems of biological interest. To explore the opportunities offered…

Transformer-based deep neural networks have revolutionized the field of molecular-related prediction tasks by treating molecules as symbolic sequences. These models have been successfully applied in various organic chemical applications by…

Pretraining general-purpose visual features has become a crucial part of tackling many computer vision tasks. While one can learn such features on the extensively-annotated ImageNet dataset, recent approaches have looked at ways to allow…

We revisit language bottleneck models as an approach to ensuring the explainability of deep learning models for image classification. Because of inevitable information loss incurred in the step of converting images into language, the…

Large natural language models (such as GPT-3 or T5) demonstrate impressive abilities across a range of general NLP tasks. Here, we show that the knowledge embedded in such models provides a useful inductive bias, not just on traditional NLP…

This paper describes the University of Maryland's submission to the Special Task on Formality Control for Spoken Language Translation at \iwslt, which evaluates translation from English into 6 languages with diverse grammatical formality…

Publicly available source-code libraries are continuously growing and changing. This makes it impossible for models of code to keep current with all available APIs by simply training these models on existing code repositories. Thus,…

Many natural language processing tasks benefit from long inputs, but processing long documents with Transformers is expensive -- not only due to quadratic attention complexity but also from applying feedforward and projection layers to…

Human understanding of text depends on general semantic concepts of words rather than their superficial forms. To what extent does our human intuition transfer to language models? In this work, we study the degree to which current…

Deep learning models are widely used for solving challenging code processing tasks, such as code generation or code summarization. Traditionally, a specific model architecture was carefully built to solve a particular code processing task.…

Molecular knowledge resides within three different modalities of information sources: molecular structures, biomedical documents, and knowledge bases. Effective incorporation of molecular knowledge from these modalities holds paramount…

De novo design of molecules has recently enjoyed the power of generative deep neural networks. Current approaches aim to generate molecules either resembling the properties of the molecules of the training set or molecules that are…

Autoregressive language models, pretrained using large text corpora to do well on next word prediction, have been successful at solving many downstream tasks, even with zero-shot usage. However, there is little theoretical understanding of…