相关论文: ChemBERTa: Large-Scale Self-Supervised Pretraining…

Recently, the emergence of pre-trained models (PTMs) has brought natural language processing (NLP) to a new era. In this survey, we provide a comprehensive review of PTMs for NLP. We first briefly introduce language representation learning…

Efficient catalyst screening necessitates predictive models for adsorption energy, a key property of reactivity. However, prevailing methods, notably graph neural networks (GNNs), demand precise atomic coordinates for constructing graph…

The paper benchmarks several Transformer models [4], to show how these models can judge sentiment from a news event. This signal can then be used for downstream modelling and signal identification for commodity trading. We find that…

Generative pre-trained Transformer (GPT) has demonstrates its great success in natural language processing and related techniques have been adapted into molecular modeling. Considering that text is the most important record for scientific…

The startling success of ChatGPT and other large language models (LLMs) using transformer-based generative neural network architecture in applications such as natural language processing and image synthesis has many researchers excited…

Over the recent years, large pretrained language models (LM) have revolutionized the field of natural language processing (NLP). However, while pretraining on general language has been shown to work very well for common language, it has…

Natural Language Processing (NLP) faces challenges in the ability to quickly model polysemous words. The Grover's Algorithm (GA) is expected to solve this problem but lacks adaptability. To address the above dilemma, a Quantum Text…

Transformer-based masked language models such as BERT, trained on general corpora, have shown impressive performance on downstream tasks. It has also been demonstrated that the downstream task performance of such models can be improved by…

Molecular property prediction is essential for drug discovery. In recent years, deep learning methods have been introduced to this area and achieved state-of-the-art performances. However, most of existing methods ignore the intrinsic…

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…

Masked language modeling (MLM) pre-training methods such as BERT corrupt the input by replacing some tokens with [MASK] and then train a model to reconstruct the original tokens. While they produce good results when transferred to…

Molecular machine learning has been maturing rapidly over the last few years. Improved methods and the presence of larger datasets have enabled machine learning algorithms to make increasingly accurate predictions about molecular…

Neural Networks (NNs) are effective models for refining the accuracy of molecular dynamics, opening up new fields of application. Typically trained bottom-up, atomistic NN potential models can reach first-principle accuracy, while…

In this paper, we present a study of the recent advancements which have helped bring Transfer Learning to NLP through the use of semi-supervised training. We discuss cutting-edge methods and architectures such as BERT, GPT, ELMo, ULMFit…

In recent years we have witnessed an increase in cyber threats and malicious software attacks on different platforms with important consequences to persons and businesses. It has become critical to find automated machine learning techniques…

Molecular property prediction is a crucial foundation for drug discovery. In recent years, pre-trained deep learning models have been widely applied to this task. Some approaches that incorporate prior biological domain knowledge into the…

The ability to perform ab initio molecular dynamics simulations using potential energies calculated on quantum computers would allow virtually exact dynamics for chemical and biochemical systems, with substantial impacts on the fields of…

Self-supervision is one of the hallmarks of representation learning in the increasingly popular suite of foundation models including large language models such as BERT and GPT-3, but it has not been pursued in the context of multivariate…

We introduce ProteinWorkshop, a comprehensive benchmark suite for representation learning on protein structures with Geometric Graph Neural Networks. We consider large-scale pre-training and downstream tasks on both experimental and…

In recent years the machine learning techniques have shown a great potential in various problems from a multitude of disciplines, including materials design and drug discovery. The high computational speed on the one hand and the accuracy…