相关论文: Protein Language Model Embeddings Improve Generali…

Diffusion Language Models (DLMs) offer a promising alternative for language modeling by enabling parallel decoding through iterative refinement. However, most DLMs rely on hard binary masking and discrete token assignments, which hinder the…

Predict-then-Optimize (PTO) pipelines are widely employed in computing and networked systems, where Machine Learning (ML) models are used to predict critical contextual information for downstream decision-making tasks such as cloud LLM…

Language model approaches have recently been integrated into binary analysis tasks, such as function similarity detection and function signature recovery. These models typically employ a two-stage training process: pre-training via Masked…

Simulating large-scale protein dynamics using traditional all-atom molecular dynamics (MD) remains computationally prohibitive. We present a unified, universal framework for coarse-grained molecular dynamics (CG-MD) that achieves…

To simplify the generation process, several text-to-speech (TTS) systems implicitly learn intermediate latent representations instead of relying on predefined features (e.g., mel-spectrogram). However, their generation quality is…

The reusability of state-of-the-art Pre-trained Language Models (PLMs) is often limited by their generalization problem, where their performance drastically decreases when evaluated on examples that differ from the training dataset, known…

Text-guided molecule generation is a task where molecules are generated to match specific textual descriptions. Recently, most existing SMILES-based molecule generation methods rely on an autoregressive architecture. In this work, we…

The development of machine-learning (ML) potentials offers significant accuracy improvements compared to molecular mechanics (MM) because of the inclusion of quantum-mechanical effects in molecular interactions. However, ML simulations are…

Molecular generative models, often employing GPT-style language modeling on molecular string representations, have shown promising capabilities when scaled to large datasets and model sizes. However, it remains unclear and subject to debate…

Significant progress in computer hardware and software have enabled molecular dynamics (MD) simulations to model complex biological phenomena such as protein folding. However, enabling MD simulations to access biologically relevant…

Time series~(TS) modeling is essential in dynamic systems like weather prediction and anomaly detection. Recent studies utilize Large Language Models (LLMs) for TS modeling, leveraging their powerful pattern recognition capabilities. These…

While large language models (LLMs) excel at static scientific reasoning, they struggle to model the temporal structure of dynamic physical processes. We present EvoMD-LLM (Evolutionary Molecular Dynamics Large Language Model), a framework…

As retrieval-augmented generation prevails in large language models, embedding models are becoming increasingly crucial. Despite the growing number of general embedding models, prior work often overlooks the critical role of training data…

Transition Matching (TM) is an emerging paradigm for generative modeling that generalizes diffusion and flow-matching models as well as continuous-state autoregressive models. TM, similar to previous paradigms, gradually transforms noise…

Discrete diffusion models have emerged as a powerful class of models and a promising route to fast language generation, but practical implementations typically rely on factored reverse transitions ignoring cross-token dependencies and…

This study addresses the generalization limitations commonly observed in large language models under multi-task and cross-domain settings. Unlike prior methods such as SPoT, which depends on fixed prompt templates, our study introduces a…

We present a probabilistic language model for time-stamped text data which tracks the semantic evolution of individual words over time. The model represents words and contexts by latent trajectories in an embedding space. At each moment in…

Representing token embeddings as probability distributions over learned manifolds allows for more flexible contextual inference, reducing representational rigidity while enhancing semantic granularity. Comparative evaluations demonstrate…

Multimodal Large Language Models (MLLMs) have seen growing adoption across various scientific disciplines. These advancements encourage the investigation of molecule-text modeling within synthetic chemistry, a field dedicated to designing…

Masked diffusion models (MDMs) for text offer a compelling alternative to traditional autoregressive language models. Parallel generation makes them efficient, but their computational capabilities and the limitations inherent in their…