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

Explainability techniques are crucial in gaining insights into the reasons behind the predictions of deep learning models, which have not yet been applied to chemical language models. We propose an explainable AI technique that attributes…

Predicting and enhancing inherent properties based on molecular structures is paramount to design tasks in medicine, materials science, and environmental management. Most of the current machine learning and deep learning approaches have…

Deep learning bears promise for drug discovery, including advanced image analysis, prediction of molecular structure and function, and automated generation of innovative chemical entities with bespoke properties. Despite the growing number…

We investigate molecular mechanisms of resistant or sensitive response of cancer drug combination therapies in an inductive and interpretable manner. Though deep learning algorithms are widely used in the drug synergy prediction problem, it…

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…

We describe a fully data driven model that learns to perform a retrosynthetic reaction prediction task, which is treated as a sequence-to-sequence mapping problem. The end-to-end trained model has an encoder-decoder architecture that…

We introduce Concept Bottleneck Reward Models (CB-RM), a reward modeling framework that enables interpretable preference learning through selective concept annotation. Unlike standard RLHF methods that rely on opaque reward functions, CB-RM…

In recent years, deep reinforcement learning (DRL) algorithms have gained traction in home energy management systems. However, their adoption by energy management companies remains limited due to the black-box nature of DRL, which fails to…

Machine learning is increasingly transforming various scientific fields, enabled by advancements in computational power and access to large data sets from experiments and simulations. As artificial intelligence (AI) continues to grow in…

The synthesis of complex natural products remains one of the grand challenges of organic chemistry. We present DeepRetro, a major advancement in computational retrosynthesis that enables the discovery of viable synthetic routes for complex…

The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…

A variety of natural phenomena comprises a huge number of competing reactions and short-lived intermediates. Any study of such processes requires the discovery and accurate modeling of their underlying reaction network. However, this task…

The rapid growth of AI has led to more complex deep learning models, often operating as opaque "black boxes" with limited transparency in their decision-making. This lack of interpretability poses challenges, especially in high-stakes…

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…

While Vision-Language Models (VLMs) have demonstrated significant potential in chemical visual understanding, current models are predominantly optimized for direct visual question-answering tasks. This paradigm often results in "black-box"…

In this paper, we show the implementation of deep neural networks applied in process control. In our approach, we based the training of the neural network on model predictive control. Model predictive control is popular for its ability to…

The automated inference of physically interpretable (bio)chemical reaction network models from measured experimental data is a challenging problem whose solution has significant commercial and academic ramifications. It is demonstrated,…

The widespread application of machine learning (ML) to the chemical sciences is making it very important to understand how the ML models learn to correlate chemical structures with their properties, and what can be done to improve the…

The development of AI-based methods to analyze radiology reports could lead to significant advances in medical diagnosis, from improving diagnostic accuracy to enhancing efficiency and reducing workload. However, the lack of…

With the widespread application of multimodal large language models in scientific intelligence, there is an urgent need for more challenging evaluation benchmarks to assess their ability to understand complex scientific data. Scientific…