相关论文: AI for Interpretable Chemistry: Predicting Radical…

Many real-world decision-making problems face the off-dynamics challenge: the agent learns a policy in a source domain and deploys it in a target domain with different state transitions. The distributionally robust Markov decision process…

Identifying enzymes that catalyze target biochemical reactions is a key step in computational enzyme discovery and biocatalyst design. Recent representation-learning methods formulate this problem as enzyme--reaction matching, where paired…

Large Language Models (LLMs) are widely used across various scenarios due to their exceptional reasoning capabilities and natural language understanding. While LLMs demonstrate strong performance in tasks involving mathematics and coding,…

Chemical toxicity prediction using machine learning is important in drug development to reduce repeated animal and human testing, thus saving cost and time. It is highly recommended that the predictions of computational toxicology models…

This paper focuses on using natural language descriptions to enhance predictive models in the chemistry field. Conventionally, chemoinformatics models are trained with extensive structured data manually extracted from the literature. In…

In clinical treatment, identifying potential adverse reactions of drugs can help assist doctors in making medication decisions. In response to the problems in previous studies that features are high-dimensional and sparse, independent…

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…

Recent advancements in machine learning have emphasized the need for transparency in model predictions, particularly as interpretability diminishes when using increasingly complex architectures. In this paper, we propose leveraging…

Recently, a method [7] was proposed to generate contrastive explanations for differentiable models such as deep neural networks, where one has complete access to the model. In this work, we propose a method, Model Agnostic Contrastive…

Artificial Intelligence (AI) weather models are improving rapidly, and their forecasts are already competitive with long-established traditional Numerical Weather Prediction (NWP). To build confidence in this new methodology, it is critical…

Prediction of toxicity levels of chemical compounds is an important issue in Quantitative Structure-Activity Relationship (QSAR) modeling. Although toxicity prediction has achieved significant progress in recent times through deep learning,…

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…

Geometric deep learning models, which incorporate the relevant molecular symmetries within the neural network architecture, have considerably improved the accuracy and data efficiency of predictions of molecular properties. Building on this…

Switching between different levels of resolution is essential for multiscale modeling, but restoring details at higher resolution remains challenging. In our previous study we have introduced deepBackmap: a deep neural-network-based…

Chemical Reaction Neural Networks (CRNNs) have emerged as an interpretable machine learning framework for discovering reaction kinetics directly from data, while strictly adhering to the Arrhenius and mass action laws. However, standard…

Chemical kinetic mechanisms can be represented by sets of elementary reactions that are easily translated into mathematical terms using physicochemical relationships. The schematic representation of reactions captures the interactions…

Machine learning potentials (MLPs) represent atomic interactions with quantum mechanical accuracy offering an efficient tool for atomistic simulations in many fields of science. However, most MLPs rely on local atomic energies without…

The use of convolutional neural networks (CNNs) for classification tasks has become dominant in various medical imaging applications. At the same time, recent advances in interpretable machine learning techniques have shown great potential…

Motivation: Histone modifications are among the most important factors that control gene regulation. Computational methods that predict gene expression from histone modification signals are highly desirable for understanding their…

In neutrino physics, analyses often depend on large simulated datasets, making it essential for models to generalise effectively to real-world detector data. Contrastive learning, a well-established technique in deep learning, offers a…