相关论文: Reaction Prediction via Interaction Modeling of Sy…

Machine learning-assisted retrosynthesis prediction models have been gaining widespread adoption, though their performances oftentimes degrade significantly when deployed in real-world applications embracing out-of-distribution (OOD)…

In this paper, we propose a new method to identify biochemical reaction networks (i.e. both reactions and kinetic parameters) from heterogeneous datasets. Such datasets can contain (a) data from several replicates of an experiment performed…

A detailed algorithmic explanation is required for how a network of chemical reactions can generate the sophisticated behavior displayed by living cells. Though several previous works have shown that reaction networks are computationally…

Drug-drug interaction (DDI) prediction provides a drug combination strategy for systemically effective treatment. Previous studies usually model drug information constrained on a single view such as the drug itself, leading to incomplete…

Protein interactions are important in a broad range of biological processes. Traditionally, computational methods have been developed to automatically predict protein interface from hand-crafted features. Recent approaches employ deep…

Capturing the microscopic interactions that determine molecular reactivity poses a challenge across the physical sciences. Even a basic understanding of the underlying reaction mechanisms can substantially accelerate materials and compound…

Drug combinations can cause adverse drug-drug interactions(DDIs). Identifying specific effects is crucial for developing safer therapies. Previous works on DDI event prediction have typically been limited to using labels of specific events…

We propose a technique to detect and generate patterns in a network of locally interacting dynamical systems. Central to our approach is a novel spatial superposition logic, whose semantics is defined over the quad-tree of a partitioned…

Developing machine learning (ML) models for yield prediction of chemical reactions has emerged as an important use case scenario in very recent years. In this space, reaction datasets present a range of challenges mostly stemming from…

A numerically effective procedure for determining weakly reversible chemical reaction networks that are linearly conjugate to a known reaction network is proposed in this paper. The method is based on translating the structural and…

Molecule representation learning is crucial for understanding and predicting molecular properties. However, conventional atom-centric models, which treat chemical bonds merely as pairwise interactions, often overlook complex bond-level…

Reaction condition recommendation sits immediately after retrosynthetic disconnection selection, and in practice, chemists require both accurate predictions and the precedents that justify them. We present HiRes (Hierarchical Reaction…

The dispersive optical-model is applied to transfer reactions. A systematic study of $(d,p)$ reactions on closed-shell nuclei using the finite-range adiabatic reaction model is performed at several beam energies and results are compared to…

Correlations between input parameters play a crucial role in many scientific classification tasks, since these are often related to fundamental laws of nature. For example, in high energy physics, one of the common deep learning use-cases…

Predicting the yield percentage of a chemical reaction is useful in many aspects such as reducing wet-lab experimentation by giving the priority to the reactions with a high predicted yield. In this work we investigated the use of multiple…

Recent advances in microscopy and 3D reconstruction methods have allowed for characterization of cellular morphology in unprecedented detail, including the irregular geometries of intracellular subcompartments such as membrane-bound…

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…

Robustness of spatial pattern against perturbations is an indispensable property of developmental processes for organisms, which need to adapt to changing environments. Although specific mechanisms for this robustness have been extensively…

Chemical reactions involving diffusion of reactants and subsequent chemical fixation steps are generally termed "diffusion-influenced" (DI). Virtually all biochemical processes in living media can be counted among them, together with those…

A fundamental challenge in physics-informed machine learning (PIML) is the design of robust PIML methods for out-of-distribution (OOD) forecasting tasks. These OOD tasks require learning-to-learn from observations of the same (ODE)…