相关论文: Transformer-Based Approach for Automated Functiona…

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…

Retrosynthesis reaction prediction aims to infer plausible reactant molecules for a given product and is a important problem in computer-aided organic synthesis. Despite recent progress, many existing models still fall short of the accuracy…

Feature generation is a critical step in machine learning, aiming to enhance model performance by capturing complex relationships within the data and generating meaningful new features. Traditional feature generation methods heavily rely on…

Identifying critical research within the growing body of academic work is an intrinsic aspect of conducting quality research. Systematic review processes used in evidence-based medicine formalise this as a procedure that must be followed in…

Understanding molecular structure, dynamics, and reactivity requires bridging processes that occur across widely separated time scales. Conventional molecular dynamics simulations provide atomistic resolution, but their femtosecond time…

Text semantic segmentation involves partitioning a document into multiple paragraphs with continuous semantics based on the subject matter, contextual information, and document structure. Traditional approaches have typically relied on…

We introduce SynFormer, a generative modeling framework designed to efficiently explore and navigate synthesizable chemical space. Unlike traditional molecular generation approaches, we generate synthetic pathways for molecules to ensure…

Generative deep learning has become pivotal in molecular design for drug discovery, materials science, and chemical engineering. A widely used paradigm is to pretrain neural networks on string representations of molecules and fine-tune them…

Matched molecular pairs (MMPs) capture the local chemical edits that medicinal chemists routinely use to design analogs, but existing ML approaches either operate at the whole-molecule level with limited edit controllability or learn…

Transformers generate valid and diverse chemical structures, but little is known about the mechanisms that enable these models to capture the rules of molecular representation. We present a mechanistic analysis of autoregressive…

Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…

Deep learning-based molecular generation models have shown great potential in efficiently exploring vast chemical spaces by generating potential drug candidates with desired properties. However, these models often produce chemically invalid…

Molecular property prediction using deep learning (DL) models has accelerated drug and materials discovery, but the resulting DL models often lack interpretability, hindering their adoption by chemists. This work proposes developing…

We introduce the first formal large-scale assessment of the utility of traditional chemical functional groups as used in chemical explanations. Our assessment employs a fundamental principle from computational learning theory: a good…

Transformers, adapted from natural language processing, are emerging as a leading approach for graph representation learning. Contemporary graph transformers often treat nodes or edges as separate tokens. This approach leads to…

Equivalence transformations play one of the important roles in continuum mechanics. These transformations reduce the original equations to simpler forms. One of the classes of nonlocal equivalence transformations is the class of reciprocal…

Retrosynthesis is the task of breaking down a chemical compound recursively step-by-step into molecular precursors until a set of commercially available molecules is found. Consequently, the goal is to provide a valid synthesis route for a…

Leveraging information across diverse modalities is known to enhance performance on multimodal segmentation tasks. However, effectively fusing information from different modalities remains challenging due to the unique characteristics of…

In drug-discovery-related tasks such as virtual screening, machine learning is emerging as a promising way to predict molecular properties. Conventionally, molecular fingerprints (numerical representations of molecules) are calculated…

Recent advances in machine learning, specifically transformer architecture, have led to significant advancements in commercial domains. These powerful models have demonstrated superior capability to learn complex relationships and often…