Related papers: SoDaDE: Solvent Data-Driven Embeddings with Small …

Molecules are commonly represented as SMILES strings, which can be readily converted to fixed-size molecular fingerprints. These fingerprints serve as feature vectors to train ML/DL models for molecular property prediction tasks in the…

Representing molecular structures effectively in chemistry remains a challenging task. Language models and graph-based models are extensively utilized within this domain, consistently achieving state-of-the-art results across an array of…

One of the most challenging problems in fingerprint recognition continues to be establishing the identity of a suspect associated with partial and smudgy fingerprints left at a crime scene (i.e., latent prints or fingermarks). Despite the…

Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in computational condensed-matter and materials simulations. A key…

Accurate modeling of the solvent environment for biological molecules is crucial for computational biology and drug design. A popular approach to achieve long simulation time scales for large system sizes is to incorporate the effect of the…

Coarse-grained modeling in molecular simulations serves not only to extend accessible time and length scales beyond atomistic limits, but also to reduce high-dimensional chemical data to low-dimensional representations that expose the…

We propose a novel molecular fingerprint-based variational autoencoder applied for molecular generation on real-world drug molecules. We define more suitable and pharma-relevant baseline metrics and tests, focusing on the generation of…

Data scarcity, bias, and experimental noise are all frequently encountered problems in the application of deep learning to chemical and material science disciplines. Transfer learning has proven effective in compensating for the lack in…

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…

Recently supervised machine learning has been ascending in providing new predictive approaches for chemical, biological and materials sciences applications. In this Perspective we focus on the interplay of machine learning algorithm with…

To synthesize high-fidelity samples, diffusion models typically require auxiliary data to guide the generation process. However, it is impractical to procure the painstaking patch-level annotation effort required in specialized domains like…

Data-driven methods for computer simulations are blooming in many scientific areas. The traditional approach to simulating physical behaviors relies on solving partial differential equations (PDE). Since calculating these iterative…

The use of machine learning is becoming increasingly common in computational materials science. To build effective models of the chemistry of materials, useful machine-based representations of atoms and their compounds are required. We…

The reliance on large-scale datasets and extensive computational resources has become a major barrier to advancing representation learning in vision, especially in data-scarce domains. In this paper, we address the critical question: Can we…

In many scientific fields, the generation and evolution of data are governed by partial differential equations (PDEs) which are typically informed by established physical laws at the macroscopic level to describe general and predictable…

The location fingerprinting method, which typically utilizes supervised learning, has been widely adopted as a viable solution for the indoor positioning problem. Many indoor positioning datasets are imbalanced. Models trained on imbalanced…

Machine learning for differential equations paves the way for computationally efficient alternatives to numerical solvers, with potentially broad impacts in science and engineering. Though current algorithms typically require simulated…

Sequential and temporal data arise in many fields of research, such as quantitative finance, medicine, or computer vision. A novel approach for sequential learning, called the signature method and rooted in rough path theory, is considered.…

Machine learning has promised to change the landscape of laboratory chemistry, with impressive results in molecular property prediction and reaction retro-synthesis. However, chemical datasets are often inaccessible to the machine learning…

Molecular fingerprints are widely used for predicting chemical properties, and selecting appropriate fingerprints is important. We generate new fingerprints based on the assumption that a performance of prediction using a more effective…