相关论文: Retrosynthesis Prediction with Local Template Retr…

Retrosynthesis planning remains a central challenge in molecular discovery due to the vast and complex chemical reaction space. While traditional template-based methods offer tractability, they suffer from poor scalability and limited…

Identification of drug-target interactions (DTIs) plays a key role in drug discovery. The high cost and labor-intensive nature of in vitro and in vivo experiments have highlighted the importance of in silico-based DTI prediction approaches.…

While machine learning has transformed polymer design by enabling rapid property prediction and candidate generation, translating these designs into experimentally realizable materials remains a critical challenge. Traditionally, the…

Recent works have proven the effectiveness of k-nearest-neighbor machine translation(a.k.a kNN-MT) approaches to produce remarkable improvement in cross-domain translations. However, these models suffer from heavy retrieve overhead on the…

The identification of synthetic routes that end with a desired product has been an inherently time-consuming process that is largely dependent on expert knowledge regarding a limited fraction of the entire reaction space. At present,…

Pre-trained models are widely used in fine-tuning downstream tasks with linear classifiers optimized by the cross-entropy loss, which might face robustness and stability problems. These problems can be improved by learning representations…

Generating new molecules with specified chemical and biological properties via generative models has emerged as a promising direction for drug discovery. However, existing methods require extensive training/fine-tuning with a large dataset,…

Retrosynthesis, which aims to identify viable synthetic pathways for target molecules by decomposing them into simpler precursors, is often treated as a search problem. However, its complexity arises from multi-branched tree-structured…

Retrosynthesis analysis is pivotal yet challenging in drug discovery and organic chemistry. Despite the proliferation of computational tools over the past decade, AI-based systems often fall short in generalizing across diverse reaction…

Predictive materials synthesis is the primary bottleneck in realizing new functional and quantum materials. Strategies for synthesis of promising materials are currently identified by time-consuming trial and error approaches and there are…

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,…

We present an extension of our Molecular Transformer architecture combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention. The single-step retrosynthetic model sets a new state…

In both mobile and web applications, speeding up user interface response times can often lead to significant improvements in user engagement. A common technique to improve responsiveness is to precompute data ahead of time for specific…

Retinal image matching plays a crucial role in monitoring disease progression and treatment response. However, datasets with matched keypoints between temporally separated pairs of images are not available in abundance to train…

Chemical synthesis remains a critical bottleneck in the discovery and manufacture of functional small molecules. AI-based synthesis planning models could be a potential remedy to find effective syntheses, and have made progress in recent…

Retrieval augmented methods have shown promising results in various classification tasks. However, existing methods focus on retrieving extra context to enrich the input, which is noise sensitive and non-expandable. In this paper, following…

Retrieval-augmented language models (LMs) have received much attention recently. However, typically the retriever is not trained jointly as a native component of the LM, but added post-hoc to an already-pretrained LM, which limits the…

Identification and verification of molecular properties such as side effects is one of the most important and time-consuming steps in the process of molecule synthesis. For example, failure to identify side effects before submission to…

Retrosynthesis planning is a fundamental challenge in chemistry which aims at designing reaction pathways from commercially available starting materials to a target molecule. Each step in multi-step retrosynthesis planning requires accurate…

The paradigm of automated waste classification has recently seen a shift in the domain of interest from conventional image processing techniques to powerful computer vision algorithms known as convolutional neural networks (CNN).…