相关论文: MoMa: A Modular Deep Learning Framework for Materi…

In this work we propose simple, effective and computationally efficient transfer learning approaches for structure-property relation predictions in the context of materials, with highly informative input from different modalities. As…

Designing functional materials requires a deep search through multidimensional spaces for system parameters that yield desirable material properties. For cases where conventional parameter sweeps or trial-and-error sampling are impractical,…

Predictive materials synthesis is the primary bottleneck in realizing new functional and quantum materials. Strategies for synthesis of promising materials are currently identified by time-consuming trial and error approaches and there are…

Multimodal deep learning systems which employ multiple modalities like text, image, audio, video, etc., are showing better performance in comparison with individual modalities (i.e., unimodal) systems. Multimodal machine learning involves…

Proposing new materials by atom substitution based on periodic table similarity is a conventional strategy of searching for materials with desired property. We introduce a machine learning frame work that promotes this paradigm to be…

Molecular property prediction integrates quantum chemistry, cheminformatics, and deep learning to connect molecular structure with physicochemical and biological behavior. This survey traces four complementary paradigms, including Quantum,…

Machine-learning interatomic potentials are widely used as computationally efficient surrogates for density functional theory in atomistic simulations, enabling large-scale, long-time modeling of materials systems. We investigate how…

Thermal plasma properties play a critical role in plasma simulations and plasma-related applications. However, their strong nonlinear dependence on temperature, pressure, and gas composition makes accurate and efficient evaluation…

Predicting material properties has always been a challenging task in materials science. With the emergence of machine learning methodologies, new avenues have opened up. In this study, we build upon our recently developed Graph Neural…

The rapid development of machine learning (ML) and artificial intelligence (AI) applications requires the training of large numbers of models. This growing demand highlights the importance of training models without human supervision, while…

When designing materials to optimize certain properties, there are often many possible configurations of designs that need to be explored. For example, the materials' composition of elements will affect properties such as strength or…

Recently, Multimodal Large Language Models (MLLMs) have demonstrated impressive performance on instruction-following tasks by integrating pretrained visual encoders with large language models (LLMs). However, existing approaches often…

Natural products, as metabolites from microorganisms, animals, or plants, exhibit diverse biological activities, making them crucial for drug discovery. Nowadays, existing deep learning methods for natural products research primarily rely…

One of the long-standing problems in materials science is how to predict a material's structure and then its properties given only its composition. Experimental characterization of crystal structures has been widely used for structure…

Metamaterials are artificial materials that are designed to meet unseen properties in nature, such as ultra-stiffness and negative materials indices. In mechanical metamaterial design, three key modalities are typically involved, i.e., 3D…

Continual learning is essential for adapting models to new tasks while retaining previously acquired knowledge. While existing approaches predominantly focus on uni-modal data, multi-modal learning offers substantial benefits by utilizing…

The increased adoption of reinforced polymer (RP) composite materials, driven by eco-design standards, calls for a fine balance between lightness, stiffness, and effective vibration control. These materials are integral to enhancing…

Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design. Nevertheless, ML-accelerated discovery both inherits the…

Computational virtual high-throughput screening (VHTS) with density functional theory (DFT) and machine-learning (ML)-acceleration is essential in rapid materials discovery. By necessity, efficient DFT-based workflows are carried out with a…

Developing the next generation of household robot helpers requires combining locomotion and interaction capabilities, which is generally referred to as mobile manipulation (MoMa). MoMa tasks are difficult due to the large action space of…