相关论文: RFL: Simplifying Chemical Structure Recognition wi…

Molecular core structures and R-groups are essential concepts in drug development. Integration of these concepts with conventional graph pre-training approaches can promote deeper understanding in molecules. We propose MolPLA, a novel…

Deep-learning (DL) has emerged as a powerful machine-learning technique for several classic problems encountered in generic wireless communications. Specifically, random Fourier Features (RFF) based deep-learning has emerged as an…

Learning High-Resolution representations is essential for semantic segmentation. Convolutional neural network (CNN)architectures with downstream and upstream propagation flow are popular for segmentation in medical diagnosis. However, due…

Recent data-efficient molecular generation approaches exploit graph grammars to introduce interpretability into the generative models. However, grammar learning therein relies on expert annotation or unreliable heuristics for algorithmic…

Nuclear Magnetic Resonance (NMR) spectroscopy is a cornerstone technique for determining the structures of small molecules and is especially critical in the discovery of novel natural products and clinical therapeutics. Yet, interpreting…

Molecule generation and optimization is a fundamental task in chemical domain. The rapid development of intelligent tools, especially large language models (LLMs) with powerful knowledge reserves and interactive capabilities, has provided…

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…

Protein inverse folding-that is, predicting an amino acid sequence that will fold into the desired 3D structure-is an important problem for structure-based protein design. Machine learning based methods for inverse folding typically use…

Spectroscopic techniques are essential tools for determining the structure of molecules. Different spectroscopic techniques, such as Nuclear magnetic resonance (NMR), Infrared spectroscopy, and Mass Spectrometry, provide insight into the…

Multimodal large language models (MLLMs) exhibit strong visual-language reasoning, yet cannot process structured, non-visual data such as human skeletons. Existing methods either compress skeleton dynamics into lossy feature vectors for…

U-shaped networks are widely used in various medical image tasks, such as segmentation, restoration and reconstruction, but most of them usually rely on centralized learning and thus ignore privacy issues. To address the privacy concerns,…

In this paper, we address the challenge of decomposing Neural Radiance Fields (NeRF) into objects from an open vocabulary, a critical task for object manipulation in 3D reconstruction and view synthesis. Current techniques for NeRF…

Decision-focused learning (DFL) has emerged as a powerful end-to-end alternative to conventional predict-then-optimize (PTO) pipelines by directly optimizing predictive models through downstream decision losses. Existing DFL frameworks are…

Structured low-rank (SLR) algorithms, which exploit annihilation relations between the Fourier samples of a signal resulting from different properties, is a powerful image reconstruction framework in several applications. This scheme relies…

Language models for molecular design have scaled to hundreds of millions of parameters, yet how they learn chemical grammar is poorly understood. We train SMolLM, a 53K-parameter weight-shared transformer, to generate novel SMILES with 95%…

Many techniques in computer vision, machine learning, and statistics rely on the fact that a signal of interest admits a sparse representation over some dictionary. Dictionaries are either available analytically, or can be learned from a…

In recent decades, chemistry publications and patents have increased rapidly. A significant portion of key information is embedded in molecular structure figures, complicating large-scale literature searches and limiting the application of…

In this paper, we present Reed-Solomon coded single-stranded representation learning (RSRL), a novel end-to-end model for learning representations for multi-modal lossless DNA storage. In contrast to existing learning-based methods, the…

This paper demonstrates that language models are strong structure-based protein designers. We present LM-Design, a generic approach to reprogramming sequence-based protein language models (pLMs), that have learned massive sequential…

Parsing chemical reaction diagrams from scientific literature is challenging due to heterogeneous layouts, intertwined visual elements, and the difficulty of integrating recognition and reasoning. Existing vision-language models advance…