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New protein language models enhance molecular dynamics and design

Researchers are developing advanced protein language models (pLMs) to improve molecular dynamics simulations and protein design. One approach, PLaTITO, integrates protein language model embeddings to enhance the generalization of transferable implicit transfer operators for molecular dynamics, showing state-of-the-art performance on out-of-distribution protein systems. Another model, HD-Prot, uses continuous structure tokens within a hybrid diffusion framework to jointly model protein sequence and structure, achieving competitive results with fewer computational resources. Additionally, a study is exploring the internal representations of PLMs, analyzing how they encode structural features and identifying that structural faithfulness peaks before the final model layers. AI

IMPACT Advances in protein language models could accelerate drug discovery and protein engineering by improving simulation accuracy and design capabilities.

RANK_REASON Multiple research papers detailing new models and analysis techniques for protein language models.

Read on arXiv cs.AI →

AI-generated summary · Google Gemini · from 3 sources. How we write summaries →

COVERAGE [3]

  1. arXiv cs.LG TIER_1 English(EN) · Panagiotis Antoniadis, Beatrice Pavesi, Simon Olsson, Ole Winther ·

    Protein Language Model Embeddings Improve Generalization of Implicit Transfer Operators

    arXiv:2602.11216v2 Announce Type: replace Abstract: Molecular dynamics (MD) is a central computational tool in physics, chemistry, and biology, enabling quantitative prediction of experimental observables as expectations over high-dimensional molecular distributions such as Boltz…

  2. arXiv cs.AI TIER_1 English(EN) · Yi Zhou, Haohao Qu, Yunqing Liu, Shanru Lin, Le Song, Wenqi Fan ·

    HD-Prot: A Protein Language Model for Joint Sequence-Structure Modeling with Continuous Structure Tokens

    arXiv:2512.15133v2 Announce Type: replace-cross Abstract: Proteins inherently possess a consistent sequence-structure duality. The abundance of protein sequence data, which can be readily represented as discrete tokens, has driven fruitful developments in protein language models …

  3. arXiv cs.LG TIER_1 English(EN) · Kosio Beshkov, Anders Malthe-S{\o}renssen ·

    Towards Understanding the Shape of Representations in Protein Language Models

    arXiv:2509.24895v2 Announce Type: replace Abstract: While protein language models (PLMs) are one of the most promising avenues of research for future de novo protein design, the way in which they transform sequences to hidden representations, as well as the information encoded in…