相关论文: UniIF: Unified Molecule Inverse Folding

The inverse design of molecules has challenged chemists for decades. In the past years, machine learning and artificial intelligence have emerged as new tools to generate molecules tailoring desired properties, but with the limit of relying…

Data-driven generation of molecules with desired properties, also known as inverse molecular design (IMD), has attracted significant attention in recent years. Despite the significant progress in the accuracy and diversity of solutions,…

Matrix inversion problems are often encountered in experimental physics, and in particular in high-energy particle physics, under the name of unfolding. The true spectrum of a physical quantity is deformed by the presence of a detector,…

Molecular sciences address a wide range of problems involving molecules of different types and sizes and their complexes. Recently, geometric deep learning, especially Graph Neural Networks, has shown promising performance in molecular…

Recent developments in deep learning have made remarkable progress in speeding up the prediction of quantum chemical (QC) properties by removing the need for expensive electronic structure calculations like density functional theory.…

Machine learning, particularly graph learning, is gaining increasing recognition for its transformative impact across various fields. One such promising application is in the realm of molecule design and discovery, notably within the…

Multimodal medical imaging provides complementary information that is crucial for accurate delineation of pathology, but the development of deep learning models is limited by the scarcity of large datasets in which different modalities are…

Although artificial intelligence (AI) has made significant progress in understanding molecules in a wide range of fields, existing models generally acquire the single cognitive ability from the single molecular modality. Since the hierarchy…

Machine learning interatomic potentials (MLIPs) are one of the main techniques in the materials science toolbox, able to bridge ab initio accuracy with the computational efficiency of classical force fields. This allows simulations ranging…

Image fusion aims to integrate complementary information from multiple source images to produce a more informative and visually consistent representation, benefiting both human perception and downstream vision tasks. Despite recent…

In spite of decades of research, much remains to be discovered about folding: the detailed structure of the initial (unfolded) state, vestigial folding instructions remaining only in the unfolded state, the interaction of the molecule with…

Molecule property prediction is a fundamental problem for computer-aided drug discovery and materials science. Quantum-chemical simulations such as density functional theory (DFT) have been widely used for calculating the molecule…

The integration of deep learning, particularly AI-Generated Content, with high-quality data derived from ab initio calculations has emerged as a promising avenue for transforming the landscape of scientific research. However, the challenge…

Machine Learning (ML) research has focused on maximizing the accuracy of predictive tasks. ML models, however, are increasingly more complex, resource intensive, and costlier to deploy in resource-constrained environments. These issues are…

The discovery of new materials has been the essential force which brings a discontinuous improvement to industrial products' performance. However, the extra-vast combinatorial design space of material structures exceeds human experts'…

Predicting the adsorption affinity of a small molecule to a target surface is of importance to a range of fields, from catalysis to drug delivery and human safety, but a complex task to perform computationally when taking into account the…

Comprehensive visual, geometric, and semantic understanding of a 3D scene is crucial for successful execution of robotic tasks, especially in unstructured and complex environments. Additionally, to make robust decisions, it is necessary for…

Polymers, macromolecules formed from covalently bonded monomers, underpin countless technologies and are indispensable to modern life. While deep learning is advancing polymer science, existing methods typically represent the whole polymer…

We propose and show the efficacy of a new method to address generic inverse problems. Inverse modeling is the task whereby one seeks to determine the control parameters of a natural system that produce a given set of observed measurements.…

Multi-modal industrial anomaly detection typically relies on separate models for each product category, fundamentally limiting practical scalability. When shifting to a unified paradigm that handles diverse classes simultaneously, detection…