相关论文: The octet rule in chemical space: Generating virtu…

Organic semiconductors are promising materials for cheap, scalable and sustainable electronics, light-emitting diodes and photovoltaics. For organic photovoltaic cells, it is a challenge to find compounds with suitable properties in the…

We introduce a new optical tool - a "two-dimensional optical centrifuge", capable of aligning molecules in extreme rotational states. Unlike the conventional centrifuge, which confines the molecules in the plane of their rotation, its…

The goal of most materials discovery is to discover materials that are superior to those currently known. Fundamentally, this is close to extrapolation, which is a weak point for most machine learning models that learn the probability…

Physical vapor deposition can be used to prepare highly stable organic glass systems where the molecules show orientational and translational ordering at the nanoscale. We have used low-dose four-dimensional scanning transmission electron…

Objects or structures that are regular take uniform dimensions. Based on the concepts of regular models, our previous research work has developed a system of a regular ontology that models learning structures in a multiagent system for…

Data-driven molecular discovery leverages artificial intelligence/machine learning (AI/ML) and generative modeling to filter and design novel molecules. Discovering novel molecules requires accurate out-of-distribution (OOD) predictions,…

Crystal structure prediction is a long-standing challenge in materials science, with most data-driven methods developed for inorganic systems. This leaves an important gap for organic crystals, which are central to pharmaceuticals,…

We have developed a fast Monte Carlo procedure of hadron generation allowing one to study and analyze various observables for stable hadrons and hadron resonances produced in ultra-relativistic heavy ion collisions. Particle multiplicities…

While diffusion models are attracting increasing attention for the design of novel materials, their ability to generate low-energy structures in unexplored chemical spaces has not been systematically assessed. Here, we evaluate the…

In this article, we discuss a novel approach to solving number sequence problems, in which sequences of numbers following unstated rules are given, and missing terms are to be inferred. We develop a methodology of decomposing test sequences…

The identification and use of structure property relationships lies at the heart of the chemical sciences. Quantum mechanics forms the basis for the unbiased virtual exploration of chemical compound space (CCS), imposing substantial compute…

Designing molecules with specific properties is a long-lasting research problem and is central to advancing crucial domains such as drug discovery and material science. Recent advances in deep graph generative models treat molecule design…

Generative AI has the potential to revolutionize drug discovery. Yet, despite recent advances in deep learning, existing models cannot generate molecules that satisfy all desired physicochemical properties. Herein, we describe IDOLpro, a…

This paper proposes a machine learning (ML) method to predict stable molecular geometries from their chemical composition. The method is useful for generating molecular conformations which may serve as initial geometries for saving time…

We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…

Machine learning accelerates molecular property prediction, yet state-of-the-art Large Language Models and Graph Neural Networks operate as black boxes. In drug discovery, where safety is critical, this opacity risks masking false…

This paper considers the learning of Boolean rules in disjunctive normal form (DNF, OR-of-ANDs, equivalent to decision rule sets) as an interpretable model for classification. An integer program is formulated to optimally trade…

We are entering a new era in which software systems are becoming more and more complex and larger. So, the composition of such systems is becoming infeasible by manual means. To address this challenge, self-organising software models…

Molecular geometry prediction of flexible molecules, or conformer search, is a long-standing challenge in computational chemistry. This task is of great importance for predicting structure-activity relationships for a wide variety of…

Recurrent neural networks have been widely used to generate millions of de novo molecules in a known chemical space. These deep generative models are typically setup with LSTM or GRU units and trained with canonical SMILEs. In this study,…