相关论文: SPADE: Faster Drug Discovery by Learning from Spar…

Modeling the interaction between proteins and ligands and accurately predicting their binding structures is a critical yet challenging task in drug discovery. Recent advancements in deep learning have shown promise in addressing this…

In scanning microscopy based imaging techniques, there is a need to develop novel data acquisition schemes that can reduce the time for data acquisition and minimize sample exposure to the probing radiation. Sparse sampling schemes are…

Recent advances in large language models (LLMs) have shown great potential to accelerate drug discovery. However, the specialized nature of biochemical data often necessitates costly domain-specific fine-tuning, posing major challenges.…

Machine learning and especially deep learning has had an increasing impact on molecule and materials design. In particular, given the growing access to an abundance of high-quality small molecule data for generative modeling for drug…

This paper presents a new, parallel implementation of clustering and demonstrates its utility in greatly speeding up the process of identifying homologous proteins. Clustering is a technique to reduce the number of comparison needed to find…

Structure-based drug design (SBDD), which aims to generate 3D ligand molecules binding to target proteins, is a fundamental task in drug discovery. Existing SBDD methods typically treat protein as rigid and neglect protein structural change…

In recent years machine learning (ML) took bio- and cheminformatics fields by storm, providing new solutions for a vast repertoire of problems related to protein sequence, structure, and interactions analysis. ML techniques, deep neural…

As in many other scientific domains, we face a fundamental problem when using machine learning to identify proteins from mass spectrometry data: large ground truth datasets mapping inputs to correct outputs are extremely difficult to…

In silico drug-target interaction (DTI) prediction is an important and challenging problem in biomedical research with a huge potential benefit to the pharmaceutical industry and patients. Most existing methods for DTI prediction including…

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…

Probabilistic Law Discovery (PLD) is a logic based Machine Learning method, which implements a variant of probabilistic rule learning. In several aspects, PLD is close to Decision Tree/Random Forest methods, but it differs significantly in…

Is it feasible to create an analysis paradigm that can analyze and then accurately and quickly predict known drugs from experimental data? PharML.Bind is a machine learning toolkit which is able to accomplish this feat. Utilizing deep…

Queries with similar information needs tend to have similar document clicks, especially in biomedical literature search engines where queries are generally short and top documents account for most of the total clicks. Motivated by this, we…

Speculative decoding (SD) accelerates Large Language Model (LLM) generation by using an efficient draft model to propose the next few tokens, which are verified by the LLM in a single forward call, reducing latency while preserving its…

Drug recommendation assists doctors in prescribing personalized medications to patients based on their health conditions. Existing drug recommendation solutions adopt the supervised multi-label classification setup and only work with…

Retrieval approaches that score documents based on learned dense vectors (i.e., dense retrieval) rather than lexical signals (i.e., conventional retrieval) are increasingly popular. Their ability to identify related documents that do not…

Causal structure learning, also known as causal discovery, aims to estimate causal relationships between variables as a form of a causal directed acyclic graph (DAG) from observational data. One of the major frameworks is the order-based…

Binding affinity optimization is crucial in early-stage drug discovery. While numerous machine learning methods exist for predicting ligand potency, their comparative efficacy remains unclear. This study evaluates the performance of…

Predicting accurate protein-ligand binding affinity is important in drug discovery but remains a challenge even with computationally expensive biophysics-based energy scoring methods and state-of-the-art deep learning approaches. Despite…

The working mechanisms of complex natural systems tend to abide by concise and profound partial differential equations (PDEs). Methods that directly mine equations from data are called PDE discovery, which reveals consistent physical laws…