相关论文: Repurposing Protein Language Models for Latent Flo…

Active learning (AL) reduces human annotation costs for machine learning systems by strategically selecting the most informative unlabeled data for annotation, but performing it individually may still be insufficient due to restricted data…

Recent advancements in specialized large-scale architectures for training image and language have profoundly impacted the field of computer vision and natural language processing (NLP). Language models, such as the recent ChatGPT and GPT4…

Generative machine learning models are increasingly being used to design novel proteins for therapeutic and biotechnological applications. However, the current methods mostly focus on the design of proteins with a fixed backbone structure,…

We explore optimally training protein language models, an area of significant interest in biological research where guidance on best practices is limited. Most models are trained with extensive compute resources until performance gains…

Bayesian optimisation in the latent space of a Variational AutoEncoder (VAE) is a powerful framework for optimisation tasks over complex structured domains, such as the space of scientifically interesting molecules. However, existing…

We propose Batch-Expansion Training (BET), a framework for running a batch optimizer on a gradually expanding dataset. As opposed to stochastic approaches, batches do not need to be resampled i.i.d. at every iteration, thus making BET more…

Recent advances in generative machine learning models rekindled research interest in the area of password guessing. Data-driven password guessing approaches based on GANs, language models and deep latent variable models have shown…

Optimizing high-dimensional black-box functions under black-box constraints is a pervasive task in a wide range of scientific and engineering problems. These problems are typically harder than unconstrained problems due to hard-to-find…

Learning language of protein sequences, which captures non-local interactions between amino acids close in the spatial structure, is a long-standing bioinformatics challenge, which requires at least context-free grammars. However, complex…

We introduce a machine learning approach for extracting fine-grained representations of protein evolution from molecular dynamics datasets. Metastable switching linear dynamical systems extend standard switching models with a…

Directed evolution is an iterative laboratory process of designing proteins with improved function by iteratively synthesizing new protein variants and evaluating their desired property with expensive and time-consuming biochemical…

We present a new method for design problems wherein the goal is to maximize or specify the value of one or more properties of interest. For example, in protein design, one may wish to find the protein sequence that maximizes fluorescence.…

Continual learning aims to incrementally acquire new concepts in data streams while resisting forgetting previous knowledge. With the rise of powerful pre-trained models (PTMs), there is a growing interest in training incremental learning…

Protein structure prediction is considered as one of the most challenging and computationally intractable combinatorial problem. Thus, the efficient modeling of convoluted search space, the clever use of energy functions, and more…

Predicting how a dynamical unit evolves over time - how an individual ages, an epidemic spreads, or a physical system degrades - typically requires dense longitudinal tracking. When only extremely sparse or entirely cross-sectional data is…

Large Language Models (LLMs) are known for their expensive and time-consuming training. Thus, oftentimes, LLMs are fine-tuned to address a specific task, given the pretrained weights of a pre-trained LLM considered a foundation model. In…

State-of-the-art keyphrase generation methods generally depend on large annotated datasets, limiting their performance in domains with limited annotated data. To overcome this challenge, we design a data-oriented approach that first…

Adapting Large Language Models (LLMs) to a continuous stream of tasks is a critical yet challenging endeavor. While Parameter-Efficient Fine-Tuning (PEFT) methods have become a standard for this, they face a fundamental dilemma in continual…

We propose a new finetuning method to provide pre-trained large language models (LMs) the ability to scale test-time compute through the diffusion framework. By increasing the number of diffusion steps, we show our finetuned models achieve…

Protein inverse folding aims to identify viable amino acid sequences that can fold into given protein structures, enabling the design of novel proteins with desired functions for applications in drug discovery, enzyme engineering, and…