相关论文: MF-LAL: Drug Compound Generation Using Multi-Fidel…

We propose a method to teach multiple large language models (LLM) to collaborate by interleaving their generations at the token level. We model the decision of which LLM generates the next token as a latent variable. By optimizing the…

In cooperative Multi-Agent Reinforcement Learning (MARL) agents are required to learn behaviours as a team to achieve a common goal. However, while learning a task, some agents may end up learning sub-optimal policies, not contributing to…

In the last decades, the capacity to generate large amounts of data in science and engineering applications has been growing steadily. Meanwhile, machine learning has progressed to become a suitable tool to process and utilise the available…

Although deep learning has achieved appealing results on several machine learning tasks, most of the models are deterministic at inference, limiting their application to single-modal settings. We propose a novel general-purpose framework…

Large language models (LLMs) have shown promise in medical question answering but often struggle with hallucinations and shallow reasoning, particularly in tasks requiring nuanced clinical understanding. Retrieval-augmented generation (RAG)…

Many engineering applications rely on the evaluation of expensive, non-linear high-dimensional functions. In this paper, we propose the RONAALP algorithm (Reduced Order Nonlinear Approximation with Active Learning Procedure) to…

Advances in generative artificial intelligence are transforming how metal-organic frameworks (MOFs) are designed and discovered. This Perspective introduces the shift from laborious enumeration of MOF candidates to generative approaches…

Feature generation (FG) aims to enhance the prediction potential of original data by constructing high-order feature combinations and removing redundant features. It is a key preprocessing step for tabular scientific data to improve…

Machine learning may enable the automated generation of test oracles. We have characterized emerging research in this area through a systematic literature review examining oracle types, researcher goals, the ML techniques applied, how the…

Despite their ability to understand chemical knowledge, large language models (LLMs) remain limited in their capacity to propose novel molecules with desired functions (e.g., drug-like properties). In addition, the molecules that LLMs…

Recent data-efficient molecular generation approaches exploit graph grammars to introduce interpretability into the generative models. However, grammar learning therein relies on expert annotation or unreliable heuristics for algorithmic…

Single-model systems often suffer from deficiencies in tasks such as speaker verification (SV) and image classification, relying heavily on partial prior knowledge during decision-making, resulting in suboptimal performance. Although…

Conventional generative models for materials discovery are predominantly trained and validated using data from Density Functional Theory (DFT) with approximate exchange-correlation functionals. This creates a fundamental bottleneck: these…

We introduce the "adversarial code learning" (ACL) module that improves overall image generation performance to several types of deep models. Instead of performing a posterior distribution modeling in the pixel spaces of generators, ACLs…

Offline reinforcement learning (RL) tries to learn the near-optimal policy with recorded offline experience without online exploration. Current offline RL research includes: 1) generative modeling, i.e., approximating a policy using fixed…

Lead optimization in drug discovery requires improving therapeutic properties while ensuring that molecular modifications correspond to feasible synthetic routes. Existing approaches either prioritize property scores without enforcing…

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…

Rapid LLM advancements heighten fake news risks by enabling the automatic generation of increasingly sophisticated misinformation. Previous detection methods, including fine-tuned small models or LLM-based detectors, often struggle with its…

Generative chemical language models (CLMs) have demonstrated strong capabilities in molecular design, yet their impact in drug discovery remains limited by the absence of reliable reward signals and the lack of interpretability in their…

Large Language Models (LLMs) achieve strong performance across diverse tasks, but their effectiveness often depends on the quality of the provided context. Retrieval-Augmented Generation (RAG) enriches prompts with external information, but…