相关论文: IBEX: Information-Bottleneck-EXplored Coarse-to-Fi…

Molecular dynamics simulations offer detailed insights into atomic motions but face timescale limitations. Enhanced sampling methods have addressed these challenges but even with machine learning, they often rely on pre-selected…

Keyphrase extraction (KPE) is an important task in Natural Language Processing for many scenarios, which aims to extract keyphrases that are present in a given document. Many existing supervised methods treat KPE as sequential labeling,…

Structure-based drug discovery (SBDD) is a systematic scientific process that develops new drugs by leveraging the detailed physical structure of the target protein. Recent advancements in pre-trained models for biomolecules have…

Leveraging high-quality joint representations from multimodal data can greatly enhance model performance in various machine-learning based applications. Recent multimodal learning methods, based on the multimodal information bottleneck…

Structure-Based Drug Design (SBDD) aims to discover bioactive ligands. Conventional approaches construct probability paths separately in Euclidean and probabilistic spaces for continuous atomic coordinates and discrete chemical categories,…

Structure-based drug design (SBDD), aiming to generate 3D molecules with high binding affinity toward target proteins, is a vital approach in novel drug discovery. Although recent generative models have shown great potential, they suffer…

Mitigating entity bias is a critical challenge in Relation Extraction (RE), where models often rely excessively on entities, resulting in poor generalization. This paper presents a novel approach to address this issue by adapting a…

Markov state models (MSMs) are valuable for studying dynamics of protein conformational changes via statistical analysis of molecular dynamics (MD) simulations. In MSMs, the complex configuration space is coarse-grained into conformational…

To design a drug given a biological molecule by using deep learning methods, there are many successful models published recently. People commonly used generative models to design new molecules given certain protein. LiGAN was regarded as…

Structure-based drug design (SBDD) aims to generate 3D ligand molecules that bind to specific protein targets. Existing 3D deep generative models including diffusion models have shown great promise for SBDD. However, it is complex to…

Despite their great success, there is still no comprehensive theoretical understanding of learning with Deep Neural Networks (DNNs) or their inner organization. Previous work proposed to analyze DNNs in the \textit{Information Plane}; i.e.,…

We present a variational approximation to the information bottleneck of Tishby et al. (1999). This variational approach allows us to parameterize the information bottleneck model using a neural network and leverage the reparameterization…

Long-context LLM agents often struggle with growing token, memory, and latency costs, making efficient context compression essential for practical deployment. Existing LLM-as-a-compressor methods remain noticeably inferior to using the full…

Learning invariant (causal) features for out-of-distribution (OOD) generalization has attracted extensive attention recently, and among the proposals invariant risk minimization (IRM) is a notable solution. In spite of its theoretical…

The paradigm shift toward structure-driven molecule generation has been propelled by advances in deep generative models, such as variational auto-encoders and diffusion models. However, these generative models for molecular design remain…

Extreme compression, particularly ultra-low bit precision (binary/ternary) quantization, has been proposed to fit large NLP models on resource-constraint devices. However, to preserve the accuracy for such aggressive compression schemes,…

The ability to make sense of the massive amounts of high-dimensional data generated from molecular dynamics (MD) simulations is heavily dependent on the knowledge of a low dimensional manifold (parameterized by a reaction coordinate or RC)…

Bayesian Inference and Information Bottleneck are the two most popular objectives for neural networks, but they can be optimised only via a variational lower bound: the Variational Information Bottleneck (VIB). In this manuscript we show…

Split learning is a privacy-preserving distributed learning paradigm in which an ML model (e.g., a neural network) is split into two parts (i.e., an encoder and a decoder). The encoder shares so-called latent representation, rather than raw…

Data augmentation, a cornerstone technique in deep learning, is crucial in enhancing model performance, especially with scarce labeled data. While traditional techniques are effective, their reliance on hand-crafted methods limits their…