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Molecular property prediction is a crucial task that guides the design of new compounds, including drugs and materials. While explainable artificial intelligence methods aim to scrutinize model predictions by identifying influential…

Deep learning-based drug response prediction (DRP) methods can accelerate the drug discovery process and reduce R\&D costs. Although the mainstream methods achieve high accuracy in predicting response regression values, the regression-aware…

The calculation of reactive properties is a challenging task in chemical reaction discovery. Machine learning (ML) methods play an important role in accelerating electronic structure predictions of activation energies and reaction…

We propose a supervised machine learning algorithm, decision trees, to analyze molecular dynamics output. The approach aims to identify the predominant geometric features which correlate with trajectories that transition between two…

Deep learning, a subfield of machine learning, has gained importance in various application areas in recent years. Its growing popularity has led it to enter the natural sciences as well. This has created the need for molecular…

The study of structure-spectrum relationships is essential for spectral interpretation, impacting structural elucidation and material design. Predicting spectra from molecular structures is challenging due to their complex relationships.…

Artificial intelligence, particularly through recent advancements in deep learning, has achieved exceptional performances in many tasks in fields such as natural language processing and computer vision. In addition to desirable evaluation…

The transformation towards renewable energy and feedstock supply in the chemical industry requires new conceptual process design approaches. Recently, breakthroughs in artificial intelligence offer opportunities to accelerate this…

Extreme weather events are increasing in frequency and intensity due to climate change. This, in turn, is exacting a significant toll in communities worldwide. While prediction skills are increasing with advances in numerical weather…

With the ongoing development of deep learning, an increasing number of AI models have surpassed the performance levels of human clinical practitioners. However, the prevalence of AI diagnostic products in actual clinical practice remains…

Atomized chemical knowledge, such as functional group information of molecules and reactions, plays a pivotal intermediate role in the reasoning process that connects molecular structures with their properties and reactivities. While large…

From neural ODEs to continuous-time machine learning, differentiable solvers allow physics, optimization, and simulation to become trainable components within deep learning systems. This has opened the path to a new generation of deep…

Reward modeling is essential for aligning Large Language Models(LLMs) with human preferences, yet conventional reward models suffer from poor interpretability and heavy reliance on costly expert annotations. While recent rubric-based…

Although large language models (LLMs) have significant potential to advance chemical discovery, current LLMs lack core chemical knowledge, produce unreliable reasoning trajectories, and exhibit suboptimal performance across diverse chemical…

In recent years, self-supervised learning has emerged as a powerful tool to harness abundant unlabelled data for representation learning and has been broadly adopted in diverse areas. However, when applied to molecular representation…

Chemical reaction engineering is key to industrial might and sustainable chemistry. This will be enabled using smart, efficient catalysts or catalysis ecosystems. This is possible with advanced artificial intelligence and machine learning…

Molecular representation learning is pivotal in predicting molecular properties and advancing drug design. Traditional methodologies, which predominantly rely on homogeneous graph encoding, are limited by their inability to integrate…

Molecular representation learning plays an essential role in cheminformatics. Recently, language model-based approaches have gained popularity as an alternative to traditional expert-designed features to encode molecules. However, these…

Rapid discovery of new reactions and molecules in recent years has been facilitated by the advancements in high throughput screening, accessibility to a much more complex chemical design space, and the development of accurate molecular…

Although deep reinforcement learning has become a promising machine learning approach for sequential decision-making problems, it is still not mature enough for high-stake domains such as autonomous driving or medical applications. In such…