Related papers: Self-Improved Retrosynthetic Planning

Retrosynthesis prediction is one of the fundamental challenges in organic chemistry and related fields. The goal is to find reactants molecules that can synthesize product molecules. To solve this task, we propose a new graph-to-graph…

Deep Neural Networks (DNNs) have become increasingly popular in computer vision, natural language processing, and other areas. However, training and fine-tuning a deep learning model is computationally intensive and time-consuming. We…

Deep neural networks (DNNs) have been found to be vulnerable to backdoor attacks, raising security concerns about their deployment in mission-critical applications. While existing defense methods have demonstrated promising results, it is…

Deep neural networks (DNNs) achieve state-of-the-art performance in many areas, including computer vision, system configuration, and question-answering. However, DNNs are expensive to develop, both in intellectual effort (e.g., devising new…

Recent advances in machine learning (ML) have expedited retrosynthesis research by assisting chemists to design experiments more efficiently. However, all ML-based methods consume substantial amounts of paired training data (i.e., chemical…

With the improvement of the pattern recognition and feature extraction of Deep Neural Networks (DPNNs), image-based design and optimization have been widely used in multidisciplinary researches. Recently, a Reconstructive Neural Network…

Retrosynthesis poses a key challenge in biopharmaceuticals, aiding chemists in finding appropriate reactant molecules for given product molecules. With reactants and products represented as 2D graphs, retrosynthesis constitutes a…

Large language models (LLM) have achieved impressive progress across a broad range of general-purpose tasks, but their effectiveness in chemistry remains limited due to scarce domain-specific datasets and the demand for precise symbolic and…

Retrosynthesis is a major task for drug discovery. It is formulated as a graph-generating problem by many existing approaches. Specifically, these methods firstly identify the reaction center, and break target molecule accordingly to…

Deep Neural Networks (DNNs) are everywhere, frequently performing a fairly complex task that used to be unimaginable for machines to carry out. In doing so, they do a lot of decision making which, depending on the application, may be…

We propose a new approach for large-scale high-dynamic range computational imaging. Deep Neural Networks (DNNs) trained end-to-end can solve linear inverse imaging problems almost instantaneously. While unfolded architectures provide…

Neural networks have long strived to emulate the learning capabilities of the human brain. While deep neural networks (DNNs) draw inspiration from the brain in neuron design, their training methods diverge from biological foundations.…

Deep neural networks (DNNs) have been used to create models for many complex analysis problems like image recognition and medical diagnosis. DNNs are a popular tool within machine learning due to their ability to model complex patterns and…

Despite the efficacy on a variety of computer vision tasks, deep neural networks (DNNs) are vulnerable to adversarial attacks, limiting their applications in security-critical systems. Recent works have shown the possibility of generating…

We propose a new model for making generalizable and diverse retrosynthetic reaction predictions. Given a target compound, the task is to predict the likely chemical reactants to produce the target. This generative task can be framed as a…

As Deep Neural Networks (DNNs) are rapidly being adopted within large software systems, software developers are increasingly required to design, train, and deploy such models into the systems they develop. Consequently, testing and…

Learning models that execute algorithms can enable us to address a key problem in deep learning: generalizing to out-of-distribution data. However, neural networks are currently unable to execute recursive algorithms because they do not…

We introduce MHNpath, a machine learning-driven retrosynthetic tool designed for computer-aided synthesis planning. Leveraging modern Hopfield networks and novel comparative metrics, MHNpath efficiently prioritizes reaction templates,…

Retrosynthesis prediction is one of the fundamental challenges in organic synthesis. The task is to predict the reactants given a core product. With the advancement of machine learning, computer-aided synthesis planning has gained…

Recently, deep neural networks (DNNs) have shown advantages in accelerating optimization algorithms. One approach is to unfold finite number of iterations of conventional optimization algorithms and to learn parameters in the algorithms.…