相关论文: Technical report: Improving the properties of mole…

Recent image generation schemes typically capture image distribution in a pre-constructed latent space relying on a frozen image tokenizer. Though the performance of tokenizer plays an essential role to the successful generation, its…

Goal-oriented de novo molecule design, namely generating molecules with specific property or substructure constraints, is a crucial yet challenging task in drug discovery. Existing methods, such as Bayesian optimization and reinforcement…

In this paper, we present a general method that can improve the sample quality of pre-trained likelihood based generative models. Our method constructs an energy function on the latent variable space that yields an energy function on…

Large Language Models (LLMs) are used for many tasks, including those related to coding. An important aspect of being able to utilize LLMs is the ability to assess their fitness for specific usages. The common practice is to evaluate LLMs…

Feature transformation enhances data representation by deriving new features from the original data. Generative AI offers potential for this task, but faces challenges in stable generation (consistent outputs) and valid generation…

Despite their fundamental role, it remains unclear what properties could make tokenizers more effective for generative modeling. We observe that modern generative models share a conceptually similar training objective -- reconstructing…

Designing de-novo molecules with desired property profiles requires efficient exploration of the vast chemical space ranging from $10^{23}$ to $10^{60}$ possible synthesizable candidates. While various deep generative models have been…

Recent studies show that Transformer has strong capability of building long-range dependencies, yet is incompetent in capturing high frequencies that predominantly convey local information. To tackle this issue, we present a novel and…

Traditional language models operate autoregressively, i.e., they predict one token at a time. Rapid explosion in model sizes has resulted in high inference times. In this work, we propose DynaMo, a suite of multi-token prediction language…

This article presents a framework for generating optimisation models using a pre-trained generative transformer. The framework involves specifying the features that the optimisation model should have and using a language model to generate…

When adapting an encoder to a new domain, the standard approach is to continue training with Masked Language Modeling (MLM). We show that temporarily switching to Causal Language Modeling (CLM) followed by a short MLM decay improves…

Latent-based image generative models, such as Latent Diffusion Models (LDMs) and Mask Image Models (MIMs), have achieved notable success in image generation tasks. These models typically leverage reconstructive autoencoders like VQGAN or…

Often in machine learning, data are collected as a combination of multiple conditions, e.g., the voice recordings of multiple persons, each labeled with an ID. How could we build a model that captures the latent information related to these…

We present a conditional generative model to learn variation in cell and nuclear morphology and the location of subcellular structures from microscopy images. Our model generalizes to a wide range of subcellular localization and allows for…

Large language models (LLMs) exhibit exceptional performance across a wide range of tasks; however, their token-by-token autoregressive generation process significantly hinders inference speed. Speculative decoding presents a promising…

Speculative Decoding is a widely used technique to speed up inference for Large Language Models (LLMs) without sacrificing quality. When performing inference, speculative decoding uses a smaller draft model to generate speculative tokens…

Metal-organic frameworks (MOFs) are highly promising for carbon capture, yet navigating their vast design space remains challenging. Recent deep generative models enable de novo MOF design but primarily act as feed-forward structure…

Despite recent technological advances in genomic sciences, our understanding of cancer progression and its driving genetic alterations remains incomplete. Here, we introduce TiMEx, a generative probabilistic model for detecting patterns of…

Speculative decoding accelerates inference in large language models (LLMs) by generating multiple draft tokens simultaneously. However, existing methods often struggle with token misalignment between the training and decoding phases,…

Generating molecular structures with desired properties is a critical task with broad applications in drug discovery and materials design. We propose 3M-Diffusion, a novel multi-modal molecular graph generation method, to generate diverse,…