相关论文: Analytical Gradients for Molecular-Orbital-Based M…

Model-based deep learning (MoDL) algorithms that rely on unrolling are emerging as powerful tools for image recovery. In this work, we introduce a novel monotone operator learning framework to overcome some of the challenges associated with…

Evaluating multi-center molecular integrals with Cartesian Gaussian-type basis sets has been a long-standing bottleneck in electronic structure theory calculation for solids and molecules. We have developed a vector-coupling and…

Designing models that produce accurate predictions is the fundamental objective of machine learning (ML). This work presents methods demonstrating that when the derivatives of target variables (outputs) with respect to inputs can be…

Recent advances in language models have enabled framing molecule generation as sequence modeling. However, existing approaches often rely on single-objective reinforcement learning, limiting their applicability to real-world drug design,…

Channel decoding, channel detection, channel assessment, and resource management for wireless multiple-input multiple-output (MIMO) systems are all examples of problems where machine learning (ML) can be successfully applied. In this paper,…

Breast cancer (BC) remains a significant global health challenge, with personalized treatment selection complicated by the disease's molecular and clinical heterogeneity. BC treatment decisions rely on various patient-specific clinical…

Machine Learning (ML) serves as a general-purpose, highly adaptable, and versatile framework for investigating complex systems across domains. However, the resulting computational resource demands, in terms of the number of parameters and…

The development of artificial intelligence (AI) for science has led to the emergence of learning-based research paradigms, necessitating a compelling reevaluation of the design of multi-objective optimization (MOO) methods. The new…

Model-Agnostic Meta-Learning (MAML) is a versatile meta-learning framework applicable to both supervised learning and reinforcement learning (RL). However, applying MAML to meta-reinforcement learning (meta-RL) presents notable challenges.…

We demonstrate how to determine numerically nearly exact orthonormal orbitals that are optimal for evaluation of the energy of arbitrary (correlated) states of atoms and molecules by minimization of the energy Lagrangian. Orbitals are…

Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular mechanics (QM/MM) approach has become the most widely used.…

We consider feature representation learning problem of molecular graphs. Graph Neural Networks have been widely used in feature representation learning of molecular graphs. However, most existing methods deal with molecular graphs…

While generative models have recently become ubiquitous in many scientific areas, less attention has been paid to their evaluation. For molecular generative models, the state-of-the-art examines their output in isolation or in relation to…

We present a perspective on molecular machine learning (ML) in the field of chemical process engineering. Recently, molecular ML has demonstrated great potential in (i) providing highly accurate predictions for properties of pure components…

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…

Interpreting motion captured in image sequences is crucial for a wide range of computer vision applications. Typical estimation approaches include optical flow (OF), which approximates the apparent motion instantaneously in a scene, and…

The importance of Localized Molecular Orbitals in correlation treatments beyond mean-field calculation and in the illustration of chemical bonding can hardly be overstated. However, generation of orthonormal localized occupied MOs is…

The development of machine learning (ML) methods has made quantum chemistry (QC) calculations more accessible by reducing the compute cost incurred in conventional QC methods. This has since been translated into the overhead cost of…

The limited availability of annotations in small molecule datasets presents a challenge to machine learning models. To address this, one common strategy is to collaborate with additional auxiliary datasets. However, having more data does…

Molecular dynamics (MD) simulations are increasingly being combined with machine learning (ML) to predict material properties. The molecular configurations obtained from MD are represented by multiple features, such as thermodynamic…