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

Recently, the remarkable capabilities of large language models (LLMs) have been illustrated across a variety of research domains such as natural language processing, computer vision, and molecular modeling. We extend this paradigm by…

In this study, we generate and maintain a database of 10 million virtual lipids through METiS's in-house de novo lipid generation algorithms and lipid virtual screening techniques. These virtual lipids serve as a corpus for pre-training,…

In the rapidly evolving landscape of genomics, deep learning has emerged as a useful tool for tackling complex computational challenges. This review focuses on the transformative role of Large Language Models (LLMs), which are mostly based…

Transformer-based pretrained language models (T-PTLMs) have achieved great success in almost every NLP task. The evolution of these models started with GPT and BERT. These models are built on the top of transformers, self-supervised…

Large-scale language model pretraining is a very successful form of self-supervised learning in natural language processing, but it is increasingly expensive to perform as the models and pretraining corpora have become larger over time. We…

Transformer-based pretrained language models (PLMs) have started a new era in modern natural language processing (NLP). These models combine the power of transformers, transfer learning, and self-supervised learning (SSL). Following the…

We discover a robust self-supervised strategy tailored towards molecular representations for generative masked language models through a series of tailored, in-depth ablations. Using this pre-training strategy, we train BARTSmiles, a…

Molecular representation learning is pivotal for various molecular property prediction tasks related to drug discovery. Robust and accurate benchmarks are essential for refining and validating current methods. Existing molecular property…

Deep neural language models have set new breakthroughs in many tasks of Natural Language Processing (NLP). Recent work has shown that deep transformer language models (pretrained on large amounts of texts) can achieve high levels of…

Chemical pretrained models, sometimes referred to as foundation models, are receiving considerable interest for drug discovery applications. The general chemical knowledge extracted from self-supervised training has the potential to improve…

We introduce the elEmBERT model for chemical classification tasks. It is based on deep learning techniques, such as a multilayer encoder architecture. We demonstrate the opportunities offered by our approach on sets of organic, inorganic…

Classification tasks in NLP are typically addressed by selecting a pre-trained language model (PLM) from a model hub, and fine-tuning it for the task at hand. However, given the very large number of PLMs that are currently available, a…

In the last few years, we have seen the transformative impact of deep learning in many applications, particularly in speech recognition and computer vision. Inspired by Google's Inception-ResNet deep convolutional neural network (CNN) for…

We demonstrate the ability of large language models (LLMs) to perform material and molecular property regression tasks, a significant deviation from the conventional LLM use case. We benchmark the Large Language Model Meta AI (LLaMA) 3 on…

Deep learning has significantly accelerated drug discovery, with 'chemical language' processing (CLP) emerging as a prominent approach. CLP learns from molecular string representations (e.g., Simplified Molecular Input Line Entry Systems…

Large, pre-trained transformer-based language models such as BERT have drastically changed the Natural Language Processing (NLP) field. We present a survey of recent work that uses these large language models to solve NLP tasks via…

Computational biology and bioinformatics provide vast data gold-mines from protein sequences, ideal for Language Models taken from NLP. These LMs reach for new prediction frontiers at low inference costs. Here, we trained two…

Recent progress in natural language processing has been driven by advances in both model architecture and model pretraining. Transformer architectures have facilitated building higher-capacity models and pretraining has made it possible to…

Most pre-trained language models (PLMs) construct word representations at subword level with Byte-Pair Encoding (BPE) or its variations, by which OOV (out-of-vocab) words are almost avoidable. However, those methods split a word into…

Neural Networks (GNNs) have revolutionized the molecular discovery to understand patterns and identify unknown features that can aid in predicting biophysical properties and protein-ligand interactions. However, current models typically…