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Textile pattern generation (TPG) aims to synthesize fine-grained textile pattern images based on given clothing images. Although previous studies have not explicitly investigated TPG, existing image-to-image models appear to be natural…

Mass spectrometry (MS) plays a critical role in molecular identification, significantly advancing scientific discovery. However, structure elucidation from MS data remains challenging due to the scarcity of annotated spectra. While…

Large language models (LLMs) are introducing a paradigm shift in molecular discovery by enabling text-guided interaction with chemical spaces through natural language, symbolic notations, with emerging extensions to incorporate multi-modal…

We introduce Latent Space Distribution Matching (LSDM), a novel framework for semi-supervised generative modeling of conditional distributions. LSDM operates in two stages: (i) learning a low-dimensional latent space from both paired and…

Pretrained language models (PLMs) trained on large-scale unlabeled corpus are typically fine-tuned on task-specific downstream datasets, which have produced state-of-the-art results on various NLP tasks. However, the data discrepancy issue…

The rapid scaling of large language models~(LLMs) has made inference efficiency a primary bottleneck in the practical deployment. To address this, semi-structured sparsity offers a promising solution by strategically retaining $N$ elements…

Embedding layers in transformer-based NLP models typically account for the largest share of model parameters, scaling with vocabulary size but not yielding performance gains proportional to scale. We propose an alternative approach in which…

Machine learning interatomic potentials (MLIPs) have transformed materials discovery by leveraging graph neural networks (GNNs) to predict material properties with near density functional theory (DFT) accuracy. While large-scale pretrained…

The ensemble average of physical properties of molecules is closely related to the distribution of molecular conformations, and sampling such distributions is a fundamental challenge in physics and chemistry. Traditional methods like…

One-dimensional nuclear magnetic resonance (NMR) spectroscopy is essential for molecular structure elucidation in organic synthesis, drug discovery, natural product characterization, and metabolomics, yet its interpretation remains heavily…

De novo design of molecules has recently enjoyed the power of generative deep neural networks. Current approaches aim to generate molecules either resembling the properties of the molecules of the training set or molecules that are…

Compound identification from tandem mass spectrometry (MS/MS) data is a critical step in the analysis of complex mixtures. Typical solutions for the MS/MS spectrum to compound (MS2C) problem involve comparing the unknown spectrum against a…

Recently, template-based (TB) and template-free (TF) molecule graph learning methods have shown promising results to retrosynthesis. TB methods are more accurate using pre-encoded reaction templates, and TF methods are more scalable by…

Machine Learning (ML) has transformed many scientific fields, yet key applications still lack standardized benchmarks. Raman spectroscopy, a widely used technique for non-invasive molecular analysis, is one such field where progress is…

Liquid chromatography with tandem mass spectrometry (LC-MS/MS) based proteomics is a well-established research field with major applications such as identification of disease biomarkers, drug discovery, drug design and development. In…

As in many other scientific domains, we face a fundamental problem when using machine learning to identify proteins from mass spectrometry data: large ground truth datasets mapping inputs to correct outputs are extremely difficult to…

Simulated Moving Bed (SMB) chromatography is a well-known technique for the resolution of several high-value-added compounds. Parameters identification and model topology definition are arduous when one is dealing with complex systems such…

We present latent nonlinear denoising score matching (LNDSM), a novel training objective for score-based generative models that integrates nonlinear forward dynamics with the VAE-based latent SGM framework. This combination is achieved by…

Meta-learning facilitates few-shot hyperspectral target detection (HTD), but adapting deep backbones remains challenging. Full-parameter fine-tuning is inefficient and prone to overfitting, and existing methods largely ignore the…

Deep Neural Network--Hidden Markov Model (DNN-HMM) based methods have been successfully used for many always-on keyword spotting algorithms that detect a wake word to trigger a device. The DNN predicts the state probabilities of a given…