相关论文: MolPILE -- large-scale, diverse dataset for molecu…

Universal Machine Learning Interatomic Potentials (uMLIPs), pre-trained on massively diverse datasets encompassing inorganic materials and organic molecules across the entire periodic table, serve as foundational models for quantum-accurate…

The advancement of polymer informatics has been significantly propelled by the integration of machine learning (ML) techniques, enabling the rapid prediction of polymer properties and expediting the discovery of high-performance polymeric…

Advancements in neural machinery have led to a wide range of algorithmic solutions for molecular property prediction. Two classes of models in particular have yielded promising results: neural networks applied to computed molecular…

Large language models are commonly trained on a mixture of filtered web data and curated high-quality corpora, such as social media conversations, books, or technical papers. This curation process is believed to be necessary to produce…

Machine learning solutions are very popular in the field of chemoinformatics, where they have numerous applications, such as novel drug discovery or molecular property prediction. Molecular fingerprints are algorithms commonly used for…

Machine learning techniques paired with the availability of massive datasets dramatically enhance our ability to explore the chemical compound space by providing fast and accurate predictions of molecular properties. However, learning on…

Despite deep learning's success in chemistry, its impact is hindered by a lack of interpretability and an inability to resolve activity cliffs, where minor structural nuances trigger drastic property shifts. Current representation learning,…

Molecular property prediction is crucial for drug discovery and materials science, yet existing approaches suffer from limited interpretability, poor cross-task generalization, and lack of chemical reasoning capabilities. Traditional…

The size of chemical compound space is too large to be probed exhaustively. This leads high-throughput protocols to drastically subsample and results in sparse and non-uniform datasets. Rather than arbitrarily selecting compounds, we…

In drug discovery, molecular optimization aims to iteratively refine a lead compound to improve molecular properties while preserving structural similarity to the original molecule. However, each oracle evaluation is expensive, making…

Multimodal Large Language Models (MLLMs) show promise for medical applications, yet progress in dermatology lags due to limited training data, narrow task coverage, and lack of clinically-grounded supervision that mirrors expert diagnostic…

Artificial Intelligence (AI)-aided drug discovery is an active research field, yet AI models often exhibit poor accuracy in regression tasks for molecular property prediction, and perform catastrophically poorly for out-of-distribution…

As machine learning is applied more widely, data scientists often struggle to find or create end-to-end machine learning systems for specific tasks. The proliferation of libraries and frameworks and the complexity of the tasks have led to…

Multi-task model training has been adopted to enable a single deep neural network model (often a large language model) to handle multiple tasks (e.g., question answering and text summarization). Multi-task training commonly receives input…

Large-scale datasets have been pivotal to the advancements of deep learning models in recent years, but training on such large datasets invariably incurs substantial storage and computational overhead. Meanwhile, real-world datasets often…

The vastness of chemical space makes generalization a central challenge in the development of machine learning interatomic potentials (MLIPs). While MLIPs could enable large-scale atomistic simulations with near-quantum accuracy, their…

Mathematical models are increasingly used in both academia and the pharmaceutical industry to understand how phenotypes emerge from systems of molecular interactions. However, their current construction as monolithic sets of equations…

State-of-the-art large language and vision models are trained over trillions of tokens that are aggregated from a large variety of sources. As training data collections grow, manually managing the samples becomes time-consuming, tedious,…

High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large databases of structures and properties that result from…

The integration of large-scale chemical databases represents a critical bottleneck in modern cheminformatics research, particularly for machine learning applications requiring high-quality, multi-source validated datasets. This paper…