相关论文: Conditional generation of antibody sequences with …

Deep generative models have significantly advanced medical imaging analysis by enhancing dataset size and quality. Beyond mere data augmentation, our research in this paper highlights an additional, significant capacity of deep generative…

Masked discrete diffusion models (MDMs) are a promising new approach to generative modelling, offering the ability for parallel token generation and therefore greater efficiency than autoregressive counterparts. However, achieving an…

Diffusion probabilistic models (DPMs) have become a popular approach to conditional generation, due to their promising results and support for cross-modal synthesis. A key desideratum in conditional synthesis is to achieve high…

Molecule generation is a challenging open problem in cheminformatics. Currently, deep generative approaches addressing the challenge belong to two broad categories, differing in how molecules are represented. One approach encodes molecular…

Autoregressive language models are the currently dominant paradigm for text generation, but they have some fundamental limitations that cannot be remedied by scale-for example inherently sequential and unidirectional generation. While…

Apparent parallels between natural language and biological sequence have led to a recent surge in the application of deep language models (LMs) to the analysis of antibody and other biological sequences. However, a lack of a rigorous…

Novel deep learning architectures are increasingly being applied to biological data, including genetic sequences. These models, referred to as genomic language models (gLMs), have demonstrated impressive predictive and generative…

Guidance in conditional diffusion generation is of great importance for sample quality and controllability. However, existing guidance schemes are to be desired. On one hand, mainstream methods such as classifier guidance and…

Recent advances in protein language models (PLMs) have demonstrated remarkable capabilities in understanding protein sequences. However, the extent to which different model architectures capture antibody-specific biological properties…

Deep generative modeling for biological sequences presents a unique challenge in reconciling the bias-variance trade-off between explicit biological insight and model flexibility. The deep manifold sampler was recently proposed as a means…

Masked diffusion models (MDM) are powerful generative models for discrete data that generate samples by progressively unmasking tokens in a sequence. Each token can take one of two states: masked or unmasked. We observe that token sequences…

Controllable layout generation aims at synthesizing plausible arrangement of element bounding boxes with optional constraints, such as type or position of a specific element. In this work, we try to solve a broad range of layout generation…

Diffusion-based models have shown great promise in molecular generation but often require a large number of sampling steps to generate valid samples. In this paper, we introduce a novel Straight-Line Diffusion Model (SLDM) to tackle this…

Discrete diffusion models generate sequences by iteratively denoising samples corrupted by categorical noise, offering an appealing alternative to autoregressive decoding for structured and symbolic generation. However, standard training…

Ambiguity in medical image segmentation calls for models that capture full conditional distributions rather than a single point estimate. We present Prior-Guided Residual Diffusion (PGRD), a diffusion-based framework that learns voxel-wise…

Proteins inherently possess a consistent sequence-structure duality. The abundance of protein sequence data, which can be readily represented as discrete tokens, has driven fruitful developments in protein language models (pLMs). A key…

Generative models have attracted significant interest due to their ability to handle uncertainty by learning the inherent data distributions. However, two prominent generative models, namely Generative Adversarial Networks (GANs) and…

This paper demonstrates that language models are strong structure-based protein designers. We present LM-Design, a generic approach to reprogramming sequence-based protein language models (pLMs), that have learned massive sequential…

Understanding protein sequences is vital and urgent for biology, healthcare, and medicine. Labeling approaches are expensive yet time-consuming, while the amount of unlabeled data is increasing quite faster than that of the labeled data due…

Computationally generating novel synthetically accessible compounds with high affinity and low toxicity is a great challenge in drug design. Machine-learning models beyond conventional pharmacophoric methods have shown promise in generating…