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

Despite the great popularity of virtual screening of existing compound libraries, the search for new potential drug candidates also takes advantage of generative protocols, where new compound suggestions are enumerated using various…

Score-based and flow-based generative models exhibit remarkable expressive capacity in capturing complex distributions, and have been extensively deployed in tasks ranging from image generation to reinforcement learning. Nevertheless, these…

Sufficient supervised information is crucial for any machine learning models to boost performance. However, labeling data is expensive and sometimes difficult to obtain. Active learning is an approach to acquire annotations for data from a…

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…

Federated learning (FL) is a distributed training paradigm that enables collaborative learning across clients without sharing local data, thereby preserving privacy. However, the increasing scale and complexity of modern deep models often…

Machine learning provides a novel avenue for the study of experimental realizations of many-body systems, and has recently been proven successful in analyzing properties of experimental data of ultracold quantum gases. We here show that…

Deep generative models for graph-structured data offer a new angle on the problem of chemical synthesis: by optimizing differentiable models that directly generate molecular graphs, it is possible to side-step expensive search procedures in…

Although machine learning has been successfully used to propose novel molecules that satisfy desired properties, it is still challenging to explore a large chemical space efficiently. In this paper, we present a conditional molecular design…

Data incompleteness severely impedes the reliability of multimodal systems. Existing reconstruction methods face distinct bottlenecks: conventional parametric/generative models are prone to hallucinations due to over-reliance on internal…

Simulating complex physical processes across a domain of input parameters can be very computationally expensive. Multi-fidelity surrogate modeling can resolve this issue by integrating cheaper simulations with the expensive ones in order to…

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.…

Existing approaches for analyzing neural network activations, such as PCA and sparse autoencoders, rely on strong structural assumptions. Generative models offer an alternative: they can uncover structure without such assumptions and act as…

Large language models (LLMs) are widely used in retrieval-augmented generation (RAG) to incorporate external knowledge at inference time. However, when retrieved contexts are noisy, incomplete, or heterogeneous, a single generation process…

Retrieval-augmented generation (RAG) is a key technique for leveraging external knowledge and reducing hallucinations in large language models (LLMs). However, RAG still struggles to fully prevent hallucinated responses. To address this, it…

Highly accurate datasets from numerical or physical experiments are often expensive and time-consuming to acquire, posing a significant challenge for applications that require precise evaluations, potentially across multiple scenarios and…

This paper considers learning robot locomotion and manipulation tasks from expert demonstrations. Generative adversarial imitation learning (GAIL) trains a discriminator that distinguishes expert from agent transitions, and in turn use a…

The recent application of deep learning models to financial trading has heightened the need for high fidelity financial time series data. This synthetic data can be used to supplement historical data to train large trading models. The…

Active learning (AL) is an effective approach to select the most informative samples to label so as to reduce the annotation cost. Existing AL methods typically work under the closed-set assumption, i.e., all classes existing in the…

We study how to generate molecule conformations (i.e., 3D structures) from a molecular graph. Traditional methods, such as molecular dynamics, sample conformations via computationally expensive simulations. Recently, machine learning…

Deep generative models have recently been applied to molecule design. If the molecules are encoded in linear SMILES strings, modeling becomes convenient. However, models relying on string representations tend to generate invalid samples and…