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

Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across…

Large Language Models (LLMs) stand at the forefront of a number of Natural Language Processing (NLP) tasks. Despite the widespread adoption of LLMs in NLP, much of their potential in broader fields remains largely unexplored, and…

As Transfer Learning from large-scale pre-trained models becomes more prevalent in Natural Language Processing (NLP), operating these large models in on-the-edge and/or under constrained computational training or inference budgets remains…

Artificial intelligence (AI) has been widely applied in drug discovery with a major task as molecular property prediction. Despite booming techniques in molecular representation learning, key elements underlying molecular property…

Molecules have a number of distinct properties whose importance and application vary. Often, in reality, labels for some properties are hard to achieve despite their practical importance. A common solution to such data scarcity is to use…

Constructing appropriate representations of molecules lies at the core of numerous tasks such as material science, chemistry and drug designs. Recent researches abstract molecules as attributed graphs and employ graph neural networks (GNN)…

Numerous code changes are made by developers in their daily work, and a superior representation of code changes is desired for effective code change analysis. Recently, Hoang et al. proposed CC2Vec, a neural network-based approach that…

Recent advances in interpretability suggest we can project weights and hidden states of transformer-based language models (LMs) to their vocabulary, a transformation that makes them more human interpretable. In this paper, we investigate LM…

Unsupervised pre-training of large neural models has recently revolutionized Natural Language Processing. By warm-starting from the publicly released checkpoints, NLP practitioners have pushed the state-of-the-art on multiple benchmarks…

We propose a novel neural network architecture, the normalized Transformer (nGPT) with representation learning on the hypersphere. In nGPT, all vectors forming the embeddings, MLP, attention matrices and hidden states are unit norm…

The increasing number of protein sequences decoded from genomes is opening up new avenues of research on linking protein sequence to function with transformer neural networks. Recent research has shown that the number of known protein…

We propose a novel method to train deep convolutional neural networks which learn from multiple data sets of varying input sizes through weight sharing. This is an advantage in chemometrics where individual measurements represent exact…

Fine-tuning of pre-trained transformer networks such as BERT yield state-of-the-art results for text classification tasks. Typically, fine-tuning is performed on task-specific training datasets in a supervised manner. One can also fine-tune…

Chemical databases store information in text representations, and the SMILES format is a universal standard used in many cheminformatics software. Encoded in each SMILES string is structural information that can be used to predict complex…

Natural products, as metabolites from microorganisms, animals, or plants, exhibit diverse biological activities, making them crucial for drug discovery. Nowadays, existing deep learning methods for natural products research primarily rely…

Pre-trained Transformer-based models have achieved state-of-the-art performance for various Natural Language Processing (NLP) tasks. However, these models often have billions of parameters, and, thus, are too resource-hungry and…

Accurate and efficient prediction of polymer properties is of great significance in polymer design. Conventionally, expensive and time-consuming experiments or simulations are required to evaluate polymer functions. Recently, Transformer…

Selecting suitable architecture parameters and training hyperparameters is essential for enhancing machine learning (ML) model performance. Several recent empirical studies conduct large-scale correlational analysis on neural networks (NNs)…

Transformers have become methods of choice in many applications thanks to their ability to represent complex interactions between elements. However, extending the Transformer architecture to non-sequential data such as molecules and…

Molecule representation learning (MRL) methods aim to embed molecules into a real vector space. However, existing SMILES-based (Simplified Molecular-Input Line-Entry System) or GNN-based (Graph Neural Networks) MRL methods either take…