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Deep learning has significantly accelerated drug discovery, with 'chemical language' processing (CLP) emerging as a prominent approach. CLP learns from molecular string representations (e.g., Simplified Molecular Input Line Entry Systems…

Biomolecules · Quantitative Biology 2025-01-13 Rıza Özçelik , Francesca Grisoni

In recent years, the size of pre-trained language models (PLMs) has grown by leaps and bounds. However, efficiency issues of these large-scale PLMs limit their utilization in real-world scenarios. We present a suite of cost-effective…

Protein language models are a powerful tool for learning protein representations through pre-training on vast protein sequence datasets. However, traditional protein language models lack explicit structural supervision, despite its…

Biomolecules · Quantitative Biology 2024-02-09 Zuobai Zhang , Jiarui Lu , Vijil Chenthamarakshan , Aurélie Lozano , Payel Das , Jian Tang

The springing up of Large Language Models (LLMs) has shifted the community from single-task-orientated natural language processing (NLP) research to a holistic end-to-end multi-task learning paradigm. Along this line of research endeavors…

Computation and Language · Computer Science 2023-10-31 Yuanfeng Song , Yuanqin He , Xuefang Zhao , Hanlin Gu , Di Jiang , Haijun Yang , Lixin Fan , Qiang Yang

Representation learning and \emph{de novo} generation of proteins are pivotal computational biology tasks. Whilst natural language processing (NLP) techniques have proven highly effective for protein sequence modelling, structure modelling…

Quantitative Methods · Quantitative Biology 2025-01-08 Benoit Gaujac , Jérémie Donà , Liviu Copoiu , Timothy Atkinson , Thomas Pierrot , Thomas D. Barrett

Recently published work on rephrasing natural text data for pre-training LLMs has shown promising results when combining the original dataset with the synthetically rephrased data. We build upon previous work by replicating existing results…

This paper details the methodology behind CoPE, a policy-steerable small language model capable of fast and accurate content labeling. We present a novel training curricula called Contradictory Example Training that enables the model to…

Computation and Language · Computer Science 2025-12-23 Samidh Chakrabarti , David Willner , Kevin Klyman , Tiffany Saade , Emily Capstick , Sabina Nong

Scaling laws have allowed Pre-trained Language Models (PLMs) into the field of causal reasoning. Causal reasoning of PLM relies solely on text-based descriptions, in contrast to causal discovery which aims to determine the causal…

Protein Language Models (PLMs) have emerged as performant and scalable tools for predicting the functional impact and clinical significance of protein-coding variants, but they still lag experimental accuracy. Here, we present a novel…

Vision-language models are integral to computer vision research, yet many high-performing models remain closed-source, obscuring their data, design and training recipe. The research community has responded by using distillation from…

Motivation: Proteins are of great significance in living organisms. However, understanding their functions encounters numerous challenges, such as insufficient integration of multimodal information, a large number of training parameters,…

Machine Learning · Computer Science 2025-05-23 Zhicong Wang , Zicheng Ma , Ziqiang Cao , Changlong Zhou , Jun Zhang , Yiqin Gao

Protein language models (PLMs) have demonstrated remarkable success in protein modeling and design, yet their internal mechanisms for predicting structure and function remain poorly understood. Here we present a systematic approach to…

Biomolecules · Quantitative Biology 2024-12-18 Elana Simon , James Zou

We introduce Concept Bottleneck Protein Language Models (CB-pLM), a generative masked language model with a layer where each neuron corresponds to an interpretable concept. Our architecture offers three key benefits: i) Control: We can…

In recent years, large language models (LLMs) have achieved remarkable success in natural language processing (NLP). LLMs require an extreme amount of parameters to attain high performance. As models grow into the trillion-parameter range,…

Computation and Language · Computer Science 2024-09-10 Zhyar Rzgar K Rostam , Sándor Szénási , Gábor Kertész

Protein language models (pLMs) have emerged as powerful predictors of protein structure and function. However, the computational circuits underlying their predictions remain poorly understood. Recent mechanistic interpretability methods…

Machine Learning · Computer Science 2026-05-14 Darin Tsui , Kunal Talreja , Daniel Saeedi , Amirali Aghazadeh

Pretraining DNA language models (DNALMs) on the full human genome is resource-intensive, yet often considered necessary for strong downstream performance. Inspired by recent findings in NLP and long-context modeling, we explore an…

Genomics · Quantitative Biology 2025-06-24 Sohan Mupparapu , Parameswari Krishnamurthy , Ratish Puduppully

Large language models (LLMs) have achieved impressive performance in text summarization, yet their performance often falls short when applied to specialized domains that differ from their original pre-training distribution. While…

Computation and Language · Computer Science 2025-10-10 Xue-Yong Fu , Elena Khasanova , Md Tahmid Rahman Laskar , Harsh Saini , Shashi Bhushan TN

Large Language Models (LLMs) inevitably acquire harmful information during training on massive datasets. LLM unlearning aims to eliminate the influence of such harmful information while maintaining the model's overall performance. Existing…

Computation and Language · Computer Science 2025-03-07 Wenyu Wang , Mengqi Zhang , Xiaotian Ye , Zhaochun Ren , Zhumin Chen , Pengjie Ren

Pre-trained language models (PLMs) have become a prevalent technique in deep learning for code, utilizing a two-stage pre-training and fine-tuning procedure to acquire general knowledge about code and specialize in a variety of downstream…

Software Engineering · Computer Science 2024-01-05 Martin Weyssow , Xin Zhou , Kisub Kim , David Lo , Houari Sahraoui

Molecular dynamics (MD) is a powerful approach for modelling molecular systems, but it remains computationally intensive on spatial and time scales of many macromolecular systems of biological interest. To explore the opportunities offered…

Biomolecules · Quantitative Biology 2025-08-07 Mhd Hussein Murtada , Z. Faidon Brotzakis , Michele Vendruscolo