Related papers: Beyond Manual Curation: Augmenting Targeted Protei…

Adapting language models (LMs) to novel domains is often achieved through fine-tuning a pre-trained LM (PLM) on domain-specific data. Fine-tuning introduces new knowledge into an LM, enabling it to comprehend and efficiently perform a…

Large Language Models (LLMs) can be fine-tuned on domain-specific data to enhance their performance in specialized fields. However, such data often contains numerous low-quality samples, necessitating effective data processing (DP). In…

Advances in large language models (LLMs) have recently opened new and promising avenues for small-molecule drug discovery. Yet existing LLM-based approaches for molecular generation often suffer from high rates of invalid and low-quality…

The surge of LLM studies makes synthesizing their findings challenging. Analysis of experimental results from literature can uncover important trends across studies, but the time-consuming nature of manual data extraction limits its use.…

In recent years, machine learning has been proposed as a promising strategy to build accurate scoring functions for computational docking finalized to numerically empowered drug discovery. However, the latest studies have suggested that…

Translating algorithms from high-level languages like MATLAB to hardware description languages (HDLs) is a resource-intensive but necessary step for deployment on FPGAs and ASICs. While large language models (LLMs) offer a path to…

We present a modular framework powered by large language models (LLMs) that automates and streamlines key tasks across the early-stage computational drug discovery pipeline. By combining LLM reasoning with domain-specific tools, the…

The advancement of data-driven materials science is currently constrained by a fundamental bottleneck: the vast majority of historical experimental data remains locked within the unstructured text and rasterized figures of legacy scientific…

The generation of data is a common approach to improve the performance of machine learning tasks, among which is the training of models for classification. In this paper, we present TAGAL, a collection of methods able to generate synthetic…

The integration of Large Language Models (LLMs) into healthcare is constrained by knowledge limitations, hallucinations, and a disconnect from Evidence-Based Medicine (EBM). While Retrieval-Augmented Generation (RAG) offers a solution,…

Lossless speculative decoding accelerates target large language model (LLM) inference by employing a lightweight draft model for generating tree-structured candidates, which are subsequently verified in parallel by the target LLM.…

Large Language Models have become the de facto approach to sequence-to-sequence text generation tasks, but for specialized tasks/domains, a pretrained LLM lacks specific capabilities to produce accurate or well-formatted responses.…

Large language models (LLMs) have demonstrated notable potential in medical applications, yet they face substantial challenges in handling complex real-world clinical diagnoses using conventional prompting methods. Current prompt…

A tremendous number of critical database systems lack adequate documentation. Declared primary keys are absent, foreign key constraints have been dropped for performance, column names are cryptic abbreviations, and no entity-relationship…

Document-level relation extraction aims to categorize the association between any two entities within a document. We find that previous methods for document-level relation extraction are ineffective in exploiting the full potential of large…

In the field of pharmacology, there is a notable absence of centralized, comprehensive, and up-to-date repositories of PK data. This poses a significant challenge for R&D as it can be a time-consuming and challenging task to collect all the…

Protein--ligand docking is widely used in structure-based discovery, but routine studies often fail at the workflow level rather than at the scoring level. Receptor cleaning, ligand preparation, file conversion, box definition, run…

Data curation has shifted the quality-compute frontier for language-model and contrastive image-text pretraining, but its role for vision-language models (VLMs) is far less established. We ask how far data curation alone can take VLM…

AI coding agents can resolve real-world software issues, yet they frequently introduce regressions -- breaking tests that previously passed. Current benchmarks focus almost exclusively on resolution rate, leaving regression behavior…

Detecting anomalies in tabular data is critical for many real-world applications, such as credit card fraud detection. With the rapid advancements in large language models (LLMs), state-of-the-art performance in tabular anomaly detection…