相关论文: Lo-Hi: Practical ML Drug Discovery Benchmark

Large Language Models (LLMs) have the potential to accelerate small molecule drug design due to their ability to reason about information from diverse sources and formats. However, their practical utility remains unclear due to the lack of…

This study explores the application and performance of Transformational Machine Learning (TML) in drug discovery. TML, a meta learning algorithm, excels in exploiting common attributes across various domains, thus developing composite…

We devise an approach for targeted molecular design, a problem of interest in computational drug discovery: given a target protein site, we wish to generate a chemical with both high binding affinity to the target and satisfactory…

Domain-aware machine learning (ML) models have been increasingly adopted for accelerating small molecule therapeutic design in the recent years. These models have been enabled by significant advancement in state-of-the-art artificial…

Few-shot learning has recently attracted significant interest in drug discovery, with a recent, fast-growing literature mostly involving convoluted meta-learning strategies. We revisit the more straightforward fine-tuning approach for…

Drug discovery seeks molecules (ligands) that bind strongly and selectively to a target protein. However, fewer than 5% of candidate ligands pass the bar for even the early stages of drug discovery. Furthermore, we want methods that work…

Deployment of machine learning (ML) algorithms in production for extended periods of time has uncovered new challenges such as monitoring and management of real-time prediction quality of a model in the absence of labels. However, such…

Machine learning based methods have shown potential for optimizing existing molecules with more desirable properties, a critical step towards accelerating new chemical discovery. Here we propose QMO, a generic query-based molecule…

Large Language Models (LLMs) and Vision Language Models (VLMs) have recently shown promising capabilities in various scientific domain. In particular, these advances have opened new opportunities in drug discovery, where the ability to…

The problem of malicious software (malware) detection and classification is a complex task, and there is no perfect approach. There is still a lot of work to be done. Unlike most other research areas, standard benchmarks are difficult to…

In mammalian and vertebrate genomes, the promoter regions of the gene and their distal enhancers may be located millions of base-pairs from each other, while a promoter may not interact with the closest enhancer. Since base-pair proximity…

Learning from Label Proportions (LLP) is an established machine learning problem with numerous real-world applications. In this setting, data items are grouped into bags, and the goal is to learn individual item labels, knowing only the…

De novo design seeks to generate molecules with required property profiles by virtual design-make-test cycles. With the emergence of deep learning and neural generative models in many application areas, models for molecular design based on…

Materials discovery and design are essential for advancing technology across various industries by enabling the development of application-specific materials. Recent research has leveraged Large Language Models (LLMs) to accelerate this…

The machine learning modeling process conventionally culminates in selecting a single model that maximizes a selected performance metric. However, this approach leads to abandoning a more profound analysis of slightly inferior models.…

Drug discovery through virtual screening (VS) has become a popular strategy for identifying hits against protein targets. Alongside VS, molecular design further expands accessible chemical space. Together, these approaches have the…

The rapid growth of molecular foundation models and large language models has encouraged a scale centred view of AI in drug discovery, in which larger pretrained models are expected to supersede compact cheminformatics models and graph…

With the rapid advancement of Large Language Models (LLMs), there is an increasing need for challenging benchmarks to evaluate their capabilities in handling complex tabular data. However, existing benchmarks are either based on outdated…

We present a novel approach to identify potential dispersed signals of new physics in the slew of published LHC results. It employs a random walk algorithm to introduce sets of new particles, dubbed "proto-models", which are tested against…

The rapid evolution of artificial intelligence in drug discovery encounters challenges with generalization and extensive training, yet Large Language Models (LLMs) offer promise in reshaping interactions with complex molecular data. Our…