Diffusion models to Generate

• Notes: other foundation model

Reasoning

In this session, our readings cover:

Required Readings:

• Simple and Effective Masked Diffusion Language Models
  • Subham Sekhar Sahoo, Marianne Arriola, Yair Schiff, Aaron Gokaslan, Edgar Marroquin, Justin T Chiu, Alexander Rush, Volodymyr Kuleshov
  • While diffusion models excel at generating high-quality images, prior work reports a significant performance gap between diffusion and autoregressive (AR) methods in language modeling. In this work, we show that simple masked discrete diffusion is more performant than previously thought. We apply an effective training recipe that improves the performance of masked diffusion models and derive a simplified, Rao-Blackwellized objective that results in additional improvements. Our objective has a simple form – it is a mixture of classical masked language modeling losses – and can be used to train encoder-only language models that admit efficient samplers, including ones that can generate arbitrary lengths of text semi-autoregressively like a traditional language model. On language modeling benchmarks, a range of masked diffusion models trained with modern engineering practices achieves a new state-of-the-art among diffusion models, and approaches AR perplexity. We provide the code, along with a blog post and video tutorial on the project page: this https URL
  • Comments: NeurIPS 2024. We provide the code at this https URL
• Structured Denoising Diffusion Models in Discrete State-Spaces
  • Jacob Austin, Daniel D. Johnson, Jonathan Ho, Daniel Tarlow, Rianne van den Berg
  • Denoising diffusion probabilistic models (DDPMs) (Ho et al. 2020) have shown impressive results on image and waveform generation in continuous state spaces. Here, we introduce Discrete Denoising Diffusion Probabilistic Models (D3PMs), diffusion-like generative models for discrete data that generalize the multinomial diffusion model of Hoogeboom et al. 2021, by going beyond corruption processes with uniform transition probabilities. This includes corruption with transition matrices that mimic Gaussian kernels in continuous space, matrices based on nearest neighbors in embedding space, and matrices that introduce absorbing states. The third allows us to draw a connection between diffusion models and autoregressive and mask-based generative models. We show that the choice of transition matrix is an important design decision that leads to improved results in image and text domains. We also introduce a new loss function that combines the variational lower bound with an auxiliary cross entropy loss. For text, this model class achieves strong results on character-level text generation while scaling to large vocabularies on LM1B. On the image dataset CIFAR-10, our models approach the sample quality and exceed the log-likelihood of the continuous-space DDPM model.
  • https://arxiv.org/abs/2107.03006
• A Reparameterized Discrete Diffusion Model for Text Generation
  • Lin Zheng, Jianbo Yuan, Lei Yu, Lingpeng Kong
  • This work studies discrete diffusion probabilistic models with applications to natural language generation. We derive an alternative yet equivalent formulation of the sampling from discrete diffusion processes and leverage this insight to develop a family of reparameterized discrete diffusion models. The derived generic framework is highly flexible, offers a fresh perspective of the generation process in discrete diffusion models, and features more effective training and decoding techniques. We conduct extensive experiments to evaluate the text generation capability of our model, demonstrating significant improvements over existing diffusion models.
  • COLM 2024;
  • Code available at this URL
• Train for the Worst, Plan for the Best: Understanding Token Ordering in Masked Diffusions
  • ICML oral
  • Jaeyeon Kim, Kulin Shah, Vasilis Kontonis, Sham Kakade, Sitan Chen
  • In recent years, masked diffusion models (MDMs) have emerged as a promising alternative approach for generative modeling over discrete domains. Compared to autoregressive models (ARMs), MDMs trade off complexity at training time with flexibility at inference time. At training time, they must learn to solve an exponentially large number of infilling problems, but at inference time, they can decode tokens in essentially arbitrary order. In this work, we closely examine these two competing effects. On the training front, we theoretically and empirically demonstrate that MDMs indeed train on computationally intractable subproblems compared to their autoregressive counterparts. On the inference front, we show that a suitable strategy for adaptively choosing the token decoding order significantly enhances the capabilities of MDMs, allowing them to sidestep hard subproblems. On logic puzzles like Sudoku, we show that adaptive inference can boost solving accuracy in pretrained MDMs from <7% to ≈90%, even outperforming ARMs with 7× as many parameters and that were explicitly trained via teacher forcing to learn the right order of decoding.

Background Readings:

• DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
  • [Submitted on 4 Oct 2022 (v1), last revised 11 Feb 2023 (this version, v2)]
  • Gabriele Corso, Hannes Stärk, Bowen Jing, Regina Barzilay, Tommi Jaakkola
  • Predicting the binding structure of a small molecule ligand to a protein – a task known as molecular docking – is critical to drug design. Recent deep learning methods that treat docking as a regression problem have decreased runtime compared to traditional search-based methods but have yet to offer substantial improvements in accuracy. We instead frame molecular docking as a generative modeling problem and develop DiffDock, a diffusion generative model over the non-Euclidean manifold of ligand poses. To do so, we map this manifold to the product space of the degrees of freedom (translational, rotational, and torsional) involved in docking and develop an efficient diffusion process on this space. Empirically, DiffDock obtains a 38% top-1 success rate (RMSD<2A) on PDBBind, significantly outperforming the previous state-of-the-art of traditional docking (23%) and deep learning (20%) methods. Moreover, while previous methods are not able to dock on computationally folded structures (maximum accuracy 10.4%), DiffDock maintains significantly higher precision (21.7%). Finally, DiffDock has fast inference times and provides confidence estimates with high selective accuracy.
  • Comments: International Conference on Learning Representations (ICLR 2023)