相关论文: SynLlama: Generating Synthesizable Molecules and T…

Large language models (LLMs) have made impressive progress in chemistry applications. However, the community lacks an LLM specifically designed for chemistry. The main challenges are two-fold: firstly, most chemical data and scientific…

Recovering Computer-Aided Design (CAD) programs from 3D geometries is a widely studied problem. Recent advances in large language models (LLMs) have enabled progress in CAD program synthesis, but existing methods rely on supervised training…

Large language models (LLMs) have enabled a range of applications in zero-shot and few-shot learning settings, including the generation of synthetic datasets for training and testing. However, to reliably use these synthetic datasets, it is…

Recent works have shown that Large Language Models (LLMs) could empower traditional neuro-symbolic models via programming capabilities to translate language into module descriptions, thus achieving strong visual reasoning results while…

In response to the growing complexity and volume of scientific literature, this paper introduces the LLMs4Synthesis framework, designed to enhance the capabilities of Large Language Models (LLMs) in generating high-quality scientific…

Automated planning is concerned with developing efficient algorithms to generate plans or sequences of actions to achieve a specific goal in a given environment. Emerging Large Language Models (LLMs) can answer questions, write high-quality…

Inspired by the effectiveness of genetic algorithms and the importance of synthesizability in molecular design, we present SynGA, a simple genetic algorithm that operates directly over synthesis routes. Our method features custom crossover…

Machine learning in drug discovery has been focused on virtual screening of molecular libraries using discriminative models. Generative models are an entirely different approach that learn to represent and optimize molecules in a continuous…

The representation of feature space is a crucial environment where data points get vectorized and embedded for subsequent modeling. Thus the efficacy of machine learning (ML) algorithms is closely related to the quality of feature…

The application of generative models for experimental drug discovery campaigns is severely limited by the difficulty of designing molecules de novo that can be synthesized in practice. Previous works have leveraged Generative Flow Networks…

Using Large Language Models (LLMs) to generate synthetic data for model training has become increasingly popular in recent years. While LLMs are capable of producing realistic training data, the effectiveness of data generation is…

Test collections play a vital role in evaluation of information retrieval (IR) systems. Obtaining a diverse set of user queries for test collection construction can be challenging, and acquiring relevance judgments, which indicate the…

Multi-modal Large Language Models (MLLMs) have gained significant attention in both academia and industry for their capabilities in handling multi-modal tasks. However, these models face challenges in mathematical geometric reasoning due to…

Large language models (LLMs) have demonstrated impressive results in developing generalist planning agents for diverse tasks. However, grounding these plans in expansive, multi-floor, and multi-room environments presents a significant…

Purpose: Large Language Models (LLMs) like GPT (Generative Pre-trained Transformer) from OpenAI and LLaMA (Large Language Model Meta AI) from Meta AI are increasingly recognized for their potential in the field of cheminformatics,…

In the era of data-driven decision-making, accurate table-level representations and efficient table recommendation systems are becoming increasingly crucial for improving table management, discovery, and analysis. However, existing…

Accurate molecular property prediction is a critical challenge with wide-ranging applications in chemistry, materials science, and drug discovery. Molecular representation methods, including fingerprints and graph neural networks (GNNs),…

Recent breakthroughs in Large Language Models (LLMs), such as GPT-3 and Codex, now enable software developers to generate code based on a natural language prompt. Within computer science education, researchers are exploring the potential…

Molecular Relational Learning (MRL) aims to understand interactions between molecular pairs, playing a critical role in advancing biochemical research. With the recent development of large language models (LLMs), a growing number of studies…

Recent advancements in Large Language Models (LLMs) have led to high-quality Machine-Generated Text (MGT), giving rise to countless new use cases and applications. However, easy access to LLMs is posing new challenges due to misuse. To…