相关论文: Robust Inference-Time Steering of Protein Diffusio…

Embedded systems have proliferated in various consumer and industrial applications with the evolution of Cyber-Physical Systems and the Internet of Things. These systems are subjected to stringent constraints so that embedded software must…

Network embedding has recently emerged as a promising technique to embed nodes of a network into low-dimensional vectors. While fairly successful, most existing works focus on the embedding techniques for static networks. But in practice,…

Inverse design of metasurfaces for specific electromagnetic responses requires generating geometries that satisfy stringent spectral constraints while maintaining manufacturability. Conventional design methodologies rely on iterative…

Proteins perform much of the work in living organisms, and consequently the development of efficient computational methods for protein representation is essential for advancing large-scale biological research. Most current approaches…

Pre-trained deep image representations are useful for post-training tasks such as classification through transfer learning, image retrieval, and object detection. Data augmentations are a crucial aspect of pre-training robust…

Inverse protein folding generates valid amino acid sequences that can fold into a desired protein structure, with recent deep-learning advances showing strong potential and competitive performance. However, challenges remain, such as…

Recent advances in diffusion models have demonstrated their strong capabilities in generating high-fidelity samples from complex distributions through an iterative refinement process. Despite the empirical success of diffusion models in…

Robust fine-tuning aims to adapt large foundation models to downstream tasks while preserving their robustness to distribution shifts. Existing methods primarily focus on constraining and projecting current model towards the pre-trained…

Autoregressive language models have demonstrated a remarkable ability to extract latent structure from text. The embeddings from large language models have been shown to capture aspects of the syntax and semantics of language. But what…

Accurate protein structural ensembles can be determined with metainference, a Bayesian inference method that integrates experimental information with prior knowledge of the system and deals with all sources of uncertainty and errors as well…

Inferring the causal structure of a system typically requires interventional data, rather than just observational data. Since interventional experiments can be costly, it is preferable to select interventions that yield the maximum amount…

Supervised deep-embedding methods project inputs of a domain to a representational space in which same-class instances lie near one another and different-class instances lie far apart. We propose a probabilistic method that treats…

Protein binder design has been transformed by hallucination-based methods that optimize structure prediction confidence metrics, such as the interface predicted TM-score (ipTM), via backpropagation. However, these metrics do not reflect the…

Recent advances in Artificial Intelligence have enabled multi-modal systems to model and translate diverse information spaces. Extending beyond text and vision, we introduce OneProt, a multi-modal AI for proteins that integrates structural,…

Prompt engineering is still the primary way for users of generative text-to-image models to manipulate generated images in a targeted way. Based on treating the model as a continuous function and by passing gradients between the image space…

Generative modeling within constrained sets is essential for scientific and engineering applications involving physical, geometric, or safety requirements (e.g., molecular generation, robotics). We present a unified framework for…

Text-to-image diffusion models rely on text embeddings from a pre-trained text encoder, but these embeddings remain fixed across all diffusion timesteps, limiting their adaptability to the generative process. We propose Diffusion Adaptive…

Deep learning inference that needs to largely take place on the 'edge' is a highly computational and memory intensive workload, making it intractable for low-power, embedded platforms such as mobile nodes and remote security applications.…

Tensor decomposition is an important tool for multiway data analysis. In practice, the data is often sparse yet associated with rich temporal information. Existing methods, however, often under-use the time information and ignore the…

Unraveling the dynamical motions of biomolecules is essential for bridging their structure and function, yet it remains a major computational challenge. Molecular dynamics (MD) simulation provides a detailed depiction of biomolecular…