相关论文: Predicting bioaccumulation using molecular theory:…

In the quest to understand how structure and dynamics are connected in glasses, a number of machine learning based methods have been developed that predict dynamics in supercooled liquids. These methods include both increasingly complex…

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…

Recent advances in fast sampling methods for diffusion models have demonstrated significant potential to accelerate generation on image modalities. We apply these methods to 3-dimensional molecular conformations by building on the recently…

Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have employed strings, fingerprints, global…

Copolymers are highly versatile materials with a vast range of possible chemical compositions. By using computational methods for property prediction, the design of copolymers can be accelerated, allowing for the prioritization of…

Prediction of molecular properties, including physico-chemical properties, is a challenging task in chemistry. Herein we present a new state-of-the-art multitask prediction method based on existing graph neural network models. We have used…

A novel approach is presented for the solution of instantaneous chemical equilibrium problems. The chemical equilibrium can be considered, due to its intrinsically local character, as a mapping of the three-dimensional parameter space…

Machine-learning interatomic potentials (MLIPs) have enabled molecular dynamics at near ab initio accuracy, yet remain limited to energies and forces by construction, leaving electronic observables such as dipole moments and…

We propose a supervised machine learning approach for boosting existing signal and image recovery methods and demonstrate its efficacy on example of image reconstruction in computed tomography. Our technique is based on a local nonlinear…

Structure determination is essential to a mechanistic understanding of diseases and the development of novel therapeutics. Machine-learning-based structure prediction methods have made significant advancements by computationally predicting…

We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solving the molecular Schr\"odinger equation is mapped onto a…

Drawing inspiration from the domain of image super-resolution, we view the electron density as a 3D grayscale image and use a convolutional residual network to transform a crude and trivially generated guess of the molecular density into an…

Predicting molecular conformations from molecular graphs is a fundamental problem in cheminformatics and drug discovery. Recently, significant progress has been achieved with machine learning approaches, especially with deep generative…

The goal of structure-based drug discovery is to find small molecules that bind to a given target protein. Deep learning has been used to generate drug-like molecules with certain cheminformatic properties, but has not yet been applied to…

Retrosynthesis, which predicts the reactants of a given target molecule, is an essential task for drug discovery. In recent years, the machine learing based retrosynthesis methods have achieved promising results. In this work, we introduce…

Embedding molecular symmetries into machine-learning models is key for efficient learning of chemico-physical scalar properties, but little evidence on how to extend the same strategy to tensorial quantities exists. Here we formulate a…

Machine learning over-fitting caused by data scarcity greatly limits the application of machine learning for molecules. Due to manufacturing processes difference, big data is not always rendered available through computational chemistry…

Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…

We present a deep generative scene modeling technique for indoor environments. Our goal is to train a generative model using a feed-forward neural network that maps a prior distribution (e.g., a normal distribution) to the distribution of…

Distributed diffusion is a powerful algorithm for multi-task state estimation which enables networked agents to interact with neighbors to process input data and diffuse information across the network. Compared to a centralized approach,…