相关论文: Transformers for molecular property prediction: Do…

Pre-trained Transformer-based large models have revolutionized personal virtual assistants, but their deployment in cloud environments faces challenges related to data privacy and response latency. Deploying large models closer to the data…

The accuracy of any machine learning potential can only be as good as the data used in the fitting process. The most efficient model therefore selects the training data that will yield the highest accuracy compared to the cost of obtaining…

Deep neural networks, particularly Transformers, have been widely adopted for predicting the functional properties of proteins. In this work, we focus on exploring whether Protein Transformers can capture biological intelligence among…

This study introduces a systematic framework to compare the efficacy of Large Language Models (LLMs) for fine-tuning across various cheminformatics tasks. Employing a uniform training methodology, we assessed three well-known…

Machine learning, notably deep learning, has significantly propelled molecular investigations within the biochemical sphere. Traditionally, modeling for such research has centered around a handful of paradigms. For instance, the prediction…

Machine learning models are typically deployed in a test setting that differs from the training setting, potentially leading to decreased model performance because of domain shift. If we could estimate the performance that a pre-trained…

Modern therapeutic antibody design often involves composing multi-part assemblages of individual functional domains, each of which may be derived from a different source or engineered independently. While these complex formats can expand…

Property prediction accuracy has long been a key parameter of machine learning in materials informatics. Accordingly, advanced models showing state-of-the-art performance turn into highly parameterized black boxes missing interpretability.…

Domain-adaptive pretraining (DAPT) offers a practical path to specializing large language models for high-value domains without full retraining. We conduct an early-stage scaling-law analysis of continued pretraining on U.S. SEC filings,…

Classical machine learning assumes that the training and test sets come from the same distributions. Therefore, a model learned from the labeled training data is expected to perform well on the test data. However, This assumption may not…

Deep learning methods for chest X-ray interpretation typically rely on pretrained models developed for ImageNet. This paradigm assumes that better ImageNet architectures perform better on chest X-ray tasks and that ImageNet-pretrained…

One of the key requirements for incorporating machine learning into the drug discovery process is complete reproducibility and traceability of the model building and evaluation process. With this in mind, we have developed an end-to-end…

Dataset bias remains a significant barrier towards solving real world computer vision tasks. Though deep convolutional networks have proven to be a competitive approach for image classification, a question remains: have these models have…

Scientific research faces high costs and inefficiencies with traditional methods, but the rise of deep learning and large language models (LLMs) offers innovative solutions. This survey reviews transformer-based LLM applications across…

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…

Chemists in search of structure-property relationships face great challenges due to limited high quality, concordant datasets. Machine learning (ML) has significantly advanced predictive capabilities in chemical sciences, but these modern…

The characterization of drug-protein interactions is crucial in the high-throughput screening for drug discovery. The deep learning-based approaches have attracted attention because they can predict drug-protein interactions without…

Pathology text mining is a challenging task given the reporting variability and constant new findings in cancer sub-type definitions. However, successful text mining of a large pathology database can play a critical role to advance 'big…

Motivated by the size of cell line drug sensitivity data, researchers have been developing machine learning (ML) models for predicting drug response to advance cancer treatment. As drug sensitivity studies continue generating data, a common…

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…