相关论文: Representations and Strategies for Transferable Ma…

Deep Reinforcement Learning (RL) has demonstrated success in solving complex sequential decision-making problems by integrating neural networks with the RL framework. However, training deep RL models poses several challenges, such as the…

Neutron irradiation produces, within a few picoseconds, displacement cascades that are sequences of atomic collisions generating point and extended defects which subsequently affects the long-term evolution of materials. The diversity of…

In recent years, machine learning (ML) has gained significant popularity in the field of chemical informatics and electronic structure theory. These techniques often require researchers to engineer abstract "features" that encode chemical…

Deploying generative machine learning techniques to generate novel chemical structures based on molecular fingerprint representation has been well established in molecular design. Typically, sequential learning (SL) schemes such as hidden…

We address the degree to which machine learning can be used to accurately and transferably predict post-Hartree-Fock correlation energies. Refined strategies for feature design and selection are presented, and the molecular-orbital-based…

Accurate and robust drug response prediction is of utmost importance in precision medicine. Although many models have been developed to utilize the representations of drugs and cancer cell lines for predicting cancer drug responses (CDR),…

Modeling the relationship between chemical structure and molecular activity is a key goal in drug development. Many benchmark tasks have been proposed for molecular property prediction, but these tasks are generally aimed at specific,…

Machine learning (ML)-accelerated discovery requires large amounts of high-fidelity data to reveal predictive structure-property relationships. For many properties of interest in materials discovery, the challenging nature and high cost of…

Machine learning (ML) has emerged as a powerful tool for accelerating the computational design and production of materials. In materials science, ML has primarily supported large-scale discovery of novel compounds using first-principles…

Architectures for sparse hierarchical representation learning have recently been proposed for graph-structured data, but so far assume the absence of edge features in the graph. We close this gap and propose a method to pool graphs with…

Molecules have a number of distinct properties whose importance and application vary. Often, in reality, labels for some properties are hard to achieve despite their practical importance. A common solution to such data scarcity is to use…

The discovery of high-performance thermoelectric (TE) materials for advancing green energy harvesting from waste heat is an urgent need in the context of looming energy crisis and climate change. The rapid advancement of machine learning…

Molecule representation learning (MRL) methods aim to embed molecules into a real vector space. However, existing SMILES-based (Simplified Molecular-Input Line-Entry System) or GNN-based (Graph Neural Networks) MRL methods either take…

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…

We search for new superhard B-N-O compounds with an iterative machine learning (ML) procedure, where ML models are trained using sample crystal structures from evolutionary algorithm. We first use cohesive energy to evaluate the…

Features of the same sample generated by different pretrained models often exhibit inherently distinct feature distributions because of discrepancies in the model pretraining objectives or architectures. Learning invariant representations…

As an essential attribute of organic compounds, polarity has a profound influence on many molecular properties such as solubility and phase transition temperature. Thin layer chromatography (TLC) represents a commonly used technique for…

We introduce a machine-learning (ML) framework for high-throughput benchmarking of diverse representations of chemical systems against datasets of materials and molecules. The guiding principle underlying the benchmarking approach is to…

Machine-learned interatomic potentials are revolutionising atomistic materials simulations by providing accurate and scalable predictions within the scope covered by the training data. However, generation of an accurate and robust training…

Materials discovery is a computationally intensive process that requires exploring vast chemical spaces to identify promising candidates with desirable properties. In this work, we propose using quantum-enhanced machine learning algorithms…