相关论文: AugLiChem: Data Augmentation Library of Chemical S…

Machine learning (ML) has become a standard tool for the exploration of chemical space. Much of the performance of such models depends on the chosen database for a given task. Here, this aspect is investigated for "chemical tasks" including…

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…

ML4Chem is an open-source machine learning library for chemistry and materials science. It provides an extendable platform to develop and deploy machine learning models and pipelines and is targeted to the non-expert and expert users.…

Predicting chemical reactions, a fundamental challenge in chemistry, involves forecasting the resulting products from a given reaction process. Conventional techniques, notably those employing Graph Neural Networks (GNNs), are often limited…

Molecular property prediction and generative design via deep learning models has been the subject of intense research given its potential to accelerate development of new, high-performance materials. More recently, these workflows have been…

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…

The field of computational chemistry is increasingly leveraging machine learning (ML) potentials to predict molecular properties with high accuracy and efficiency, providing a viable alternative to traditional quantum mechanical (QM)…

Predicting molecular properties is a critical component of drug discovery. Recent advances in deep learning, particularly Graph Neural Networks (GNNs), have enabled end-to-end learning from molecular structures, reducing reliance on manual…

Graph Neural Networks (GNNs) are the currently most effective methods for predicting molecular properties but there remains a need for more accurate models. GNN accuracy can be improved by increasing the model complexity but this also…

Large language models (LLMs) have emerged as powerful tools for knowledge-intensive tasks across domains. In materials science, to find novel materials for various energy efficient devices for various real-world applications, requires…

New discoveries in chemistry and materials science, with increasingly expanding volume of requisite knowledge and experimental workload, provide unique opportunities for machine learning (ML) to take critical roles in accelerating research…

Despite their ability to understand chemical knowledge, large language models (LLMs) remain limited in their capacity to propose novel molecules with desired functions (e.g., drug-like properties). In addition, the molecules that LLMs…

In recent years, machine learning (ML) has gained significant popularity in the field of chemical informatics and electronic structure theory. These techniques often require researchers to engineer abstract "features" that encode chemical…

Virtual screening plays a critical role in modern drug discovery by enabling the identification of promising candidate molecules for experimental validation. Traditional machine learning methods such, as Support Vector Machines (SVM) and…

In this work, we present the ChemNLP library that can be used for 1) curating open access datasets for materials and chemistry literature, developing and comparing traditional machine learning, transformers and graph neural network models…

Multimodal large language models (MLLMs) have made impressive progress in many applications in recent years. However, chemical MLLMs that can handle cross-modal understanding and generation remain underexplored. To fill this gap, we propose…

We introduce AugLy, a data augmentation library with a focus on adversarial robustness. AugLy provides a wide array of augmentations for multiple modalities (audio, image, text, & video). These augmentations were inspired by those that real…

Crystal structure generation is fundamental to materials science, enabling the discovery of novel materials with desired properties. While existing approaches leverage Large Language Models (LLMs) through extensive fine-tuning on materials…

Recent large language models (LLMs) have demonstrated remarkable prediction performance for a growing array of tasks. However, their proliferation into high-stakes domains (e.g. medicine) and compute-limited settings has created a…

This chapter is a preprint from our book by , focusing on leveraging machine learning (ML) in chemical and polyolefin manufacturing optimization. It's crafted for both novices and seasoned professionals keen on the latest ML applications in…