相关论文: Navigating Chemical Space with Latent Flows

Generative models that can model and predict sequences of future events can, in principle, learn to capture complex real-world phenomena, such as physical interactions. However, a central challenge in video prediction is that the future is…

Molecular quantum chemistry has seen enormous progress in the last few decades thanks to the more advanced and sophisticated numerical techniques and computing power. Following the recent interest in extending these capabilities to…

Large Language Models (LLMs) have achieved remarkable success and have been applied across various scientific fields, including chemistry. However, many chemical tasks require the processing of visual information, which cannot be…

Generative AI presents chemists with novel ideas for drug design and facilitates the exploration of vast chemical spaces. Diffusion models (DMs), an emerging tool, have recently attracted great attention in drug R\&D. This paper…

Multimodal large language models (MLLMs) have made impressive progress in many applications in recent years. However, chemical MLLMs that can handle cross-modal understanding and generation remain underexplored. To fill this gap, we propose…

Large language models (LLMs) represent words through contextual word embeddings encoding different language properties like semantics and syntax. Understanding these properties is crucial, especially for researchers investigating language…

Computational fluid dynamics (CFD) provides high-fidelity simulations of fluid flows but remains computationally expensive for many-query applications. In recent years deep learning (DL) has been used to construct data-driven fluid-dynamic…

Over the past decade, advances in generative modeling, such as generative adversarial networks, masked autoencoders, and diffusion models, have significantly transformed biological research and discovery, enabling breakthroughs in molecule…

The flow matching has rapidly become a dominant paradigm in classical generative modeling, offering an efficient way to interpolate between two complex distributions. We extend this idea to the quantum realm and introduce the Quantum Flow…

Generating molecular structures with desired properties is a critical task with broad applications in drug discovery and materials design. We propose 3M-Diffusion, a novel multi-modal molecular graph generation method, to generate diverse,…

The Object Goal Navigation (ObjectNav) task challenges agents to locate a specified object in an unseen environment by imagining unobserved regions of the scene. Prior approaches rely on deterministic and discriminative models to complete…

We introduce DrugFlow, a generative model for structure-based drug design that integrates continuous flow matching with discrete Markov bridges, demonstrating state-of-the-art performance in learning chemical, geometric, and physical…

Designing safe and sustainable chemicals is critical to combat chemical pollution in our environment. Machine learning (ML) methods have been developed to aid with de novo molecule design. However, data on the environmental impacts of…

Learning from data has led to paradigm shifts in a multitude of disciplines, including web, text, and image search, speech recognition, as well as bioinformatics. Can machine learning enable similar breakthroughs in understanding quantum…

Finding image correspondences remains a challenging problem in the presence of intra-class variations and large changes in scene layout.~Semantic flow methods are designed to handle images depicting different instances of the same object or…

Generating novel molecules with higher properties than the training space, namely the out-of-distribution generation, is important for de novo drug design. However, it is not easy for distribution learning-based models, for example…

Atomized chemical knowledge, such as functional group information of molecules and reactions, plays a pivotal intermediate role in the reasoning process that connects molecular structures with their properties and reactivities. While large…

Chemical language models (CLMs) are prominent for their effectiveness in exploring chemical space and enabling molecular engineering. However, while exploring chemical-linguistic space, CLMs suffer from the gap between natural language and…

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…

Molecule design is a fundamental problem in molecular science and has critical applications in a variety of areas, such as drug discovery, material science, etc. However, due to the large searching space, it is impossible for human experts…