相关论文: One protein is all you need

Predicting protein stability changes induced by single-point mutations has been a persistent challenge over the years, attracting immense interest from numerous researchers. The ability to precisely predict protein thermostability is…

The future development of an AI scientist, a tool that is capable of integrating a variety of experimental data and generating testable hypotheses, holds immense potential. So far, bespoke machine learning models have been created to…

Alignment, endowing a pre-trained Large language model (LLM) with the ability to follow instructions, is crucial for its real-world applications. Conventional supervised fine-tuning (SFT) methods formalize it as causal language modeling…

Despite considerable progress, ab initio protein structure prediction remains suboptimal. A crowdsourcing approach is the online puzzle video game Foldit, that provided several useful results that matched or even outperformed…

Since compute grows much faster than web text available for language model pre-training, we ask how one should approach pre-training under fixed data and no compute constraints. We first show that existing data-constrained approaches of…

In this study, we expand upon the FLIP benchmark-designed for evaluating protein fitness prediction models in small, specialized prediction tasks-by assessing the performance of state-of-the-art large protein language models, including…

Predicting protein complex structures is essential for protein function analysis, protein design, and drug discovery. While AI methods like AlphaFold can predict accurate structural models for many protein complexes, reliably estimating the…

Protein fitness optimization involves finding a protein sequence that maximizes desired quantitative properties in a combinatorially large design space of possible sequences. Recent advances in steering protein generative models (e.g.,…

Less than 1% of protein sequences are structurally and functionally annotated. Natural Language Processing (NLP) community has recently embraced self-supervised learning as a powerful approach to learn representations from unlabeled text,…

Language models are increasingly used in settings where outputs must satisfy user-specified randomness constraints, yet their generation probabilities are often poorly calibrated to those targets. We study whether this capability can be…

Test-time adaptation (TTA) for large language models (LLMs) updates model parameters at inference time using signals available at deployment. This paper focuses on a common yet under-explored regime: unsupervised, sample-specific TTA, where…

The growing disparity between the exponential scaling of computational resources and the finite growth of high-quality text data now constrains conventional scaling approaches for large language models (LLMs). To address this challenge, we…

Protein generative models have shown remarkable promise in protein design, yet their success rates remain constrained by reliance on curated sequence-structure datasets and by misalignment between supervised objectives and real design…

Generative pretraining (the "GPT" in ChatGPT) enables language models to learn from vast amounts of internet text without human supervision. This approach has driven breakthroughs across AI by allowing deep neural networks to learn from…

Computational biology and bioinformatics provide vast data gold-mines from protein sequences, ideal for Language Models taken from NLP. These LMs reach for new prediction frontiers at low inference costs. Here, we trained two…

Recent developments in prompt learning of large Vision-Language Models (VLMs) have significantly improved performance in target-specific tasks. However, these prompting methods often struggle to tackle the target-unspecific or generalizable…

Recent years have witnessed a surge in the development of protein structural tokenization methods, which chunk protein 3D structures into discrete or continuous representations. Structure tokenization enables the direct application of…

Since distribution shifts are likely to occur during test-time and can drastically decrease the model's performance, online test-time adaptation (TTA) continues to update the model after deployment, leveraging the current test data.…

When using supervised fine-tuning (SFT) to adapt large language models (LLMs) to specific domains, a significant challenge arises: should we use the entire SFT dataset for fine-tuning? Common practice often involves fine-tuning directly on…

In contrast to their remarkable performance on general knowledge QA, the true abilities of Large Language Models (LLMs) in tasks demanding deep, specialized reasoning, such as in protein biology, have yet to be thoroughly investigated.…