相关论文: $\mathsf{G^2Retro}$ as a Two-Step Graph Generative…

Chemical reaction networks, or CRNs, are known to stably compute semilinear Boolean-valued predicates and functions, provided that all reactions are irreversible. However, this property does not hold for wet-lab implementations, as all…

Trajectory prediction is critical for autonomous driving, enabling safe and efficient planning in dense, dynamic traffic. Most existing methods optimize prediction accuracy under fixed-length observations. However, real-world driving often…

Identifying minimum-energy paths (MEPs) is crucial for understanding chemical reaction mechanisms but remains computationally demanding. We introduce MEPIN, a scalable machine-learning method for efficiently predicting MEPs from reactant…

The inverse mapping of GANs'(Generative Adversarial Nets) generator has a great potential value.Hence, some works have been developed to construct the inverse function of generator by directly learning or adversarial learning.While the…

We explore the perspectives of machine learning techniques in the context of quantum field theories. In particular, we discuss two-dimensional complex scalar field theory at nonzero temperature and chemical potential -- a theory with a…

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…

We propose a two-stage deep learning framework for the inverse design of rectangular patch antennas. Our approach leverages generative modeling to learn a latent representation of antenna frequency response curves and conditions a…

Generative models hold great promise for small molecule discovery, significantly increasing the size of search space compared to traditional in silico screening libraries. However, most existing machine learning methods for small molecule…

Analyzing synthesis pathways for target molecules in a chemical reaction network annotated with information on the kinetics of individual reactions is an area of active study. This work presents a computational methodology for searching for…

Retrosynthesis prediction is fundamental to drug discovery and chemical synthesis, requiring the identification of reactants that can produce a target molecule. Current template-free methods struggle to capture the structural invariance…

Discovering new physical products and processes often demands enormous experimentation and expensive simulation. To design a new product with certain target characteristics, an extensive search is performed in the design space by trying out…

A well-known pitfall of molecular generative models is that they are not guaranteed to generate synthesizable molecules. Existing solutions for this problem often struggle to effectively navigate exponentially large combinatorial space of…

Machine learning-based compact models provide a rapid and efficient approach for estimating device behavior across multiple input parameter variations. In this study, we introduce two reverse-design algorithms that utilize these compact…

Materials discovery is decisive for tackling urgent challenges related to energy, the environment, health care and many others. In chemistry, conventional methodologies for innovation usually rely on expensive and incremental strategies to…

We present a novel classification-based method for learning to predict gene regulatory response. Our approach is motivated by the hypothesis that in simple organisms such as Saccharomyces cerevisiae, we can learn a decision rule for…

In this paper, a new non-search based synthesis algorithm for reversible circuits is proposed. Compared with the widely used search-based methods, our algorithm is guarantied to produce a result and can lead to a solution with much fewer…

Scene graph generation (SGG) is built on top of detected objects to predict object pairwise visual relations for describing the image content abstraction. Existing works have revealed that if the links between objects are given as prior…

Generative models in drug discovery have recently gained attention as efficient alternatives to brute-force virtual screening. However, most existing models do not account for synthesizability, limiting their practical use in real-world…

Controller synthesis is a formal method approach for automatically generating Labeled Transition System (LTS) controllers that satisfy specified properties. The efficiency of the synthesis process, however, is critically dependent on…

Morphogenesis is central to biology but remains largely unexplored in chemistry. Reaction-diffusion (RD) mechanisms are, however, essential to understand how shape emerges in the living world. While numerical methods confirm the incredible…