arXiv subjects

Gabriel Hope

Publications and source records attributed to Gabriel Hope.

6 recordsLinked to original sources

arXiv2025

PLaID++: A Preference Aligned Language Model for Targeted Inorganic Materials Design

Reinforcement Learning from Verifiable Rewards (RLVR) has emerged as a promising approach to improve correctness in LLMs, however, in many scientific problems, the objective is not necessarily to produce the correct answer, but instead to produce a diverse array of candidates which satisfy a set of constraints. We study this challenge in the context of materials generation. To this end, we introduce PLaID++, an LLM post-trained for stable and property-guided crystal generation. We find that performance hinges on our crystallographic representation and reward formulation. First, we introduce a compact, symmetry-informed Wyckoff text representation which improves computational efficiency and encourages generalization from physical priors. Second, we demonstrate that temperature scaling acts as an entropy regularizer which counteracts mode collapse and encourages exploration. By encoding symmetry constraints directly into text and guiding model outputs towards desirable chemical space, PLaID++ generates structures that are thermodynamically stable, unique, and novel at a $\sim$50\% greater rate than prior methods and conditionally generates structures with desired space group properties. Our work demonstrates the potential of adapting post-training techniques from natural language processing to materials design, paving the way for targeted and efficient discovery of novel materials.

cs.LG↗

arXiv2024

VIPaint: Image Inpainting with Pre-Trained Diffusion Models via Variational Inference

Diffusion probabilistic models learn to remove noise added during training, generating novel data (e.g., images) from Gaussian noise through sequential denoising. However, conditioning the generative process on corrupted or masked images is challenging. While various methods have been proposed for inpainting masked images with diffusion priors, they often fail to produce samples from the true conditional distribution, especially for large masked regions. Many baselines also cannot be applied to latent diffusion models which generate high-quality images with much lower computational cost. We propose a hierarchical variational inference algorithm that optimizes a non-Gaussian Markov approximation of the true diffusion posterior. Our VIPaint method outperforms existing approaches to inpainting, producing diverse high-quality imputations even for state-of-the-art text-conditioned latent diffusion models, and is also effective for other inverse problems like deblurring and superresolution.

cs.CV↗

arXiv2023

Unbiased Learning of Deep Generative Models with Structured Discrete Representations

By composing graphical models with deep learning architectures, we learn generative models with the strengths of both frameworks. The structured variational autoencoder (SVAE) inherits structure and interpretability from graphical models, and flexible likelihoods for high-dimensional data from deep learning, but poses substantial optimization challenges. We propose novel algorithms for learning SVAEs, and are the first to demonstrate the SVAE's ability to handle multimodal uncertainty when data is missing by incorporating discrete latent variables. Our memory-efficient implicit differentiation scheme makes the SVAE tractable to learn via gradient descent, while demonstrating robustness to incomplete optimization. To more rapidly learn accurate graphical model parameters, we derive a method for computing natural gradients without manual derivations, which avoids biases found in prior work. These optimization innovations enable the first comparisons of the SVAE to state-of-the-art time series models, where the SVAE performs competitively while learning interpretable and structured discrete data representations.

cs.LG↗

arXiv2020

Learning Consistent Deep Generative Models from Sparse Data via Prediction Constraints

We develop a new framework for learning variational autoencoders and other deep generative models that balances generative and discriminative goals. Our framework optimizes model parameters to maximize a variational lower bound on the likelihood of observed data, subject to a task-specific prediction constraint that prevents model misspecification from leading to inaccurate predictions. We further enforce a consistency constraint, derived naturally from the generative model, that requires predictions on reconstructed data to match those on the original data. We show that these two contributions -- prediction constraints and consistency constraints -- lead to promising image classification performance, especially in the semi-supervised scenario where category labels are sparse but unlabeled data is plentiful. Our approach enables advances in generative modeling to directly boost semi-supervised classification performance, an ability we demonstrate by augmenting deep generative models with latent variables capturing spatial transformations.

cs.LG↗

arXiv2017

Prediction-Constrained Topic Models for Antidepressant Recommendation

Supervisory signals can help topic models discover low-dimensional data representations that are more interpretable for clinical tasks. We propose a framework for training supervised latent Dirichlet allocation that balances two goals: faithful generative explanations of high-dimensional data and accurate prediction of associated class labels. Existing approaches fail to balance these goals by not properly handling a fundamental asymmetry: the intended task is always predicting labels from data, not data from labels. Our new prediction-constrained objective trains models that predict labels from heldout data well while also producing good generative likelihoods and interpretable topic-word parameters. In a case study on predicting depression medications from electronic health records, we demonstrate improved recommendations compared to previous supervised topic models and high- dimensional logistic regression from words alone.

cs.LG↗

arXiv2017

Prediction-Constrained Training for Semi-Supervised Mixture and Topic Models

Supervisory signals have the potential to make low-dimensional data representations, like those learned by mixture and topic models, more interpretable and useful. We propose a framework for training latent variable models that explicitly balances two goals: recovery of faithful generative explanations of high-dimensional data, and accurate prediction of associated semantic labels. Existing approaches fail to achieve these goals due to an incomplete treatment of a fundamental asymmetry: the intended application is always predicting labels from data, not data from labels. Our prediction-constrained objective for training generative models coherently integrates loss-based supervisory signals while enabling effective semi-supervised learning from partially labeled data. We derive learning algorithms for semi-supervised mixture and topic models using stochastic gradient descent with automatic differentiation. We demonstrate improved prediction quality compared to several previous supervised topic models, achieving predictions competitive with high-dimensional logistic regression on text sentiment analysis and electronic health records tasks while simultaneously learning interpretable topics.

stat.ML↗