相关论文: Hyper-Dimensional Fingerprints as Molecular Repres…

Molecular fingerprinting methods use hash functions to create fixed-length vector representations of molecules. However, hash collisions cause distinct substructures to be represented with the same feature, leading to overestimates in…

Molecular "fingerprints" encoding structural information are the workhorse of cheminformatics and machine learning in drug discovery applications. However, fingerprint representations necessarily emphasize particular aspects of the…

Well-designed molecular representations (fingerprints) are vital to combine medical chemistry and deep learning. Whereas incorporating 3D geometry of molecules (i.e. conformations) in their representations seems beneficial, current 3D…

We present DeepPrint, a deep network, which learns to extract fixed-length fingerprint representations of only 200 bytes. DeepPrint incorporates fingerprint domain knowledge, including alignment and minutiae detection, into the deep network…

Traditional minutiae-based fingerprint representations consist of a variable-length set of minutiae. This necessitates a more complex comparison causing the drawback of high computational cost in one-to-many comparison. Recently, deep…

Understanding peptide properties is often assumed to require modeling long-range molecular interactions, motivating the use of complex graph neural networks and pretrained transformers. Yet, whether such long-range dependencies are…

In materials science, the selection of structural descriptors for machine learning protocols strongly influences predictive performance and the degree of physical interpretability that can be achieved from the derived models. Although more…

Publicly available collections of drug-like molecules have grown to comprise 10s of billions of possibilities in recent history due to advances in chemical synthesis. Traditional methods for identifying "hit" molecules from a large…

In this study, we present a novel molecular fingerprint generation method based on multiparameter persistent homology. This approach reveals the latent structures and relationships within molecular geometry, and detects topological features…

Deep neural networks (DNNs) have shown incredible promise in learning fixed-length representations from fingerprints. Since the representation learning is often focused on capturing specific prior knowledge (e.g., minutiae), there is no…

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…

Advancements in neural machinery have led to a wide range of algorithmic solutions for molecular property prediction. Two classes of models in particular have yielded promising results: neural networks applied to computed molecular…

This study pioneers the application of Recursive Feature Machines (RFM) in QSPR modeling, introducing a tailored feature importance analysis approach to enhance interpretability. By leveraging deep feature learning through AGOP, RFM…

We learn a discriminative fixed length feature representation of fingerprints which stands in contrast to commonly used unordered, variable length sets of minutiae points. To arrive at this fixed length representation, we embed fingerprint…

The Forward-Forward (FF) algorithm presents a compelling, bio-inspired alternative to backpropagation. However, while efficient in training, it has a computationally prohibitive inference process that requires a separate forward pass for…

Hyperdimensional computing (HDC) is an emerging computational framework that takes inspiration from attributes of neuronal circuits such as hyperdimensionality, fully distributed holographic representation, and (pseudo)randomness. When…

Neural signed distance functions (SDFs) have been a vital representation to represent 3D shapes or scenes with neural networks. An SDF is an implicit function that can query signed distances at specific coordinates for recovering a 3D…

Deep learning is an important method for molecular design and exhibits considerable ability to predict molecular properties, including physicochemical, bioactive, and ADME/T (absorption, distribution, metabolism, excretion, and toxicity)…

The success of learning-based coding techniques and the development of learning-based image coding standards, such as JPEG-AI, point towards the adoption of such solutions in different fields, including the storage of biometric data, like…

Fingerprint recognition stands as a pivotal component of biometric technology, with diverse applications from identity verification to advanced search tools. In this paper, we propose a unique method for deriving robust fingerprint…