Reparameterized Multi-Resolution Convolutions for Long Sequence Modelling

Global convolutions have shown increasing promise as powerful general-purpose sequence models. However, training long convolutions is challenging, and kernel parameterizations must be able to learn long-range dependencies without overfitting. This work introduces reparameterized multi-resolution convolutions ($\texttt{MRConv}$), a novel approach to parameterizing global convolutional kernels for long-sequence modelling. By leveraging multi-resolution convolutions, incorporating structural reparameterization and introducing learnable kernel decay, $\texttt{MRConv}$ learns expressive long-range kernels that perform well across various data modalities. Our experiments demonstrate state-of-the-art performance on the Long Range Arena, Sequential CIFAR, and Speech Commands tasks among convolution models and linear-time transformers. Moreover, we report improved performance on ImageNet classification by replacing 2D convolutions with 1D $\texttt{MRConv}$ layers.

NITO: Neural Implicit Fields for Resolution-free Topology Optimization

Topology optimization is a critical task in engineering design, where the goal is to optimally distribute material in a given space for maximum performance. We introduce Neural Implicit Topology Optimization (NITO), a novel approach to accelerate topology optimization problems using deep learning. NITO stands out as one of the first frameworks to offer a resolution-free and domain-agnostic solution in deep learning-based topology optimization. NITO synthesizes structures with up to seven times better structural efficiency compared to SOTA diffusion models and does so in a tenth of the time. In the NITO framework, we introduce a novel method, the Boundary Point Order-Invariant MLP (BPOM), to represent boundary conditions in a sparse and domain-agnostic manner, moving away from expensive simulation-based approaches. Crucially, NITO circumvents the domain and resolution limitations that restrict Convolutional Neural Network (CNN) models to a structured domain of fixed size -- limitations that hinder the widespread adoption of CNNs in engineering applications. This generalizability allows a single NITO model to train and generate solutions in countless domains, eliminating the need for numerous domain-specific CNNs and their extensive datasets. Despite its generalizability, NITO outperforms SOTA models even in specialized tasks, is an order of magnitude smaller, and is practically trainable at high resolutions that would be restrictive for CNNs. This combination of versatility, efficiency, and performance underlines NITO's potential to transform the landscape of engineering design optimization problems through implicit fields.

From Concept to Manufacturing: Evaluating Vision-Language Models for Engineering Design

Engineering Design is undergoing a transformative shift with the advent of AI, marking a new era in how we approach product, system, and service planning. Large language models have demonstrated impressive capabilities in enabling this shift. Yet, with text as their only input modality, they cannot leverage the large body of visual artifacts that engineers have used for centuries and are accustomed to. This gap is addressed with the release of multimodal vision language models, such as GPT-4V, enabling AI to impact many more types of tasks. In light of these advancements, this paper presents a comprehensive evaluation of GPT-4V, a vision language model, across a wide spectrum of engineering design tasks, categorized into four main areas: Conceptual Design, System-Level and Detailed Design, Manufacturing and Inspection, and Engineering Education Tasks. Our study assesses GPT-4V's capabilities in design tasks such as sketch similarity analysis, concept selection using Pugh Charts, material selection, engineering drawing analysis, CAD generation, topology optimization, design for additive and subtractive manufacturing, spatial reasoning challenges, and textbook problems. Through this structured evaluation, we not only explore GPT-4V's proficiency in handling complex design and manufacturing challenges but also identify its limitations in complex engineering design applications. Our research establishes a foundation for future assessments of vision language models, emphasizing their immense potential for innovating and enhancing the engineering design and manufacturing landscape. It also contributes a set of benchmark testing datasets, with more than 1000 queries, for ongoing advancements and applications in this field.

Learning from Invalid Data: On Constraint Satisfaction in Generative Models

Generative models have demonstrated impressive results in vision, language, and speech. However, even with massive datasets, they struggle with precision, generating physically invalid or factually incorrect data. This is particularly problematic when the generated data must satisfy constraints, for example, to meet product specifications in engineering design or to adhere to the laws of physics in a natural scene. To improve precision while preserving diversity and fidelity, we propose a novel training mechanism that leverages datasets of constraint-violating data points, which we consider invalid. Our approach minimizes the divergence between the generative distribution and the valid prior while maximizing the divergence with the invalid distribution. We demonstrate how generative models like GANs and DDPMs that we augment to train with invalid data vastly outperform their standard counterparts which solely train on valid data points. For example, our training procedure generates up to 98 % fewer invalid samples on 2D densities, improves connectivity and stability four-fold on a stacking block problem, and improves constraint satisfaction by 15 % on a structural topology optimization benchmark in engineering design. We also analyze how the quality of the invalid data affects the learning procedure and the generalization properties of models. Finally, we demonstrate significant improvements in sample efficiency, showing that a tenfold increase in valid samples leads to a negligible difference in constraint satisfaction, while less than 10 % invalid samples lead to a tenfold improvement. Our proposed mechanism offers a promising solution for improving precision in generative models while preserving diversity and fidelity, particularly in domains where constraint satisfaction is critical and data is limited, such as engineering design, robotics, and medicine.

Aligning Optimization Trajectories with Diffusion Models for Constrained Design Generation

Generative models have had a profound impact on vision and language, paving the way for a new era of multimodal generative applications. While these successes have inspired researchers to explore using generative models in science and engineering to accelerate the design process and reduce the reliance on iterative optimization, challenges remain. Specifically, engineering optimization methods based on physics still outperform generative models when dealing with constrained environments where data is scarce and precision is paramount. To address these challenges, we introduce Diffusion Optimization Models (DOM) and Trajectory Alignment (TA), a learning framework that demonstrates the efficacy of aligning the sampling trajectory of diffusion models with the optimization trajectory derived from traditional physics-based methods. This alignment ensures that the sampling process remains grounded in the underlying physical principles. Our method allows for generating feasible and high-performance designs in as few as two steps without the need for expensive preprocessing, external surrogate models, or additional labeled data. We apply our framework to structural topology optimization, a fundamental problem in mechanical design, evaluating its performance on in- and out-of-distribution configurations. Our results demonstrate that TA outperforms state-of-the-art deep generative models on in-distribution configurations and halves the inference computational cost. When coupled with a few steps of optimization, it also improves manufacturability for out-of-distribution conditions. By significantly improving performance and inference efficiency, DOM enables us to generate high-quality designs in just a few steps and guide them toward regions of high performance and manufacturability, paving the way for the widespread application of generative models in large-scale data-driven design.

Diffusing the Optimal Topology: A Generative Optimization Approach

Topology Optimization seeks to find the best design that satisfies a set of constraints while maximizing system performance. Traditional iterative optimization methods like SIMP can be computationally expensive and get stuck in local minima, limiting their applicability to complex or large-scale problems. Learning-based approaches have been developed to accelerate the topology optimization process, but these methods can generate designs with floating material and low performance when challenged with out-of-distribution constraint configurations. Recently, deep generative models, such as Generative Adversarial Networks and Diffusion Models, conditioned on constraints and physics fields have shown promise, but they require extensive pre-processing and surrogate models for improving performance. To address these issues, we propose a Generative Optimization method that integrates classic optimization like SIMP as a refining mechanism for the topology generated by a deep generative model. We also remove the need for conditioning on physical fields using a computationally inexpensive approximation inspired by classic ODE solutions and reduce the number of steps needed to generate a feasible and performant topology. Our method allows us to efficiently generate good topologies and explicitly guide them to regions with high manufacturability and high performance, without the need for external auxiliary models or additional labeled data. We believe that our method can lead to significant advancements in the design and optimization of structures in engineering applications, and can be applied to a broader spectrum of performance-aware engineering design problems.

Unifying Molecular and Textual Representations via Multi-task Language Modelling

The recent advances in neural language models have also been successfully applied to the field of chemistry, offering generative solutions for classical problems in molecular design and synthesis planning. These new methods have the potential to optimize laboratory operations and fuel a new era of data-driven automation in scientific discovery. However, specialized models are still typically required for each task, leading to the need for problem-specific fine-tuning and neglecting task interrelations. The main obstacle in this field is the lack of a unified representation between natural language and chemical representations, complicating and limiting human-machine interaction. Here, we propose a multi-domain, multi-task language model to solve a wide range of tasks in both the chemical and natural language domains. By leveraging multi-task learning, our model can handle chemical and natural language concurrently, without requiring expensive pre-training on single domains or task-specific models. Interestingly, sharing weights across domains remarkably improves our model when benchmarked against state-of-the-art baselines on single-domain and cross-domain tasks. In particular, sharing information across domains and tasks gives rise to large improvements in cross-domain tasks, the magnitude of which increase with scale, as measured by more than a dozen of relevant metrics. Our work suggests that such models can robustly and efficiently accelerate discovery in physical sciences by superseding problem-specific fine-tuning and enhancing human-model interactions.

GT4SD: Generative Toolkit for Scientific Discovery

With the growing availability of data within various scientific domains, generative models hold enormous potential to accelerate scientific discovery at every step of the scientific method. Perhaps their most valuable application lies in the speeding up of what has traditionally been the slowest and most challenging step of coming up with a hypothesis. Powerful representations are now being learned from large volumes of data to generate novel hypotheses, which is making a big impact on scientific discovery applications ranging from material design to drug discovery. The GT4SD (https://github.com/GT4SD/gt4sd-core) is an extensible open-source library that enables scientists, developers and researchers to train and use state-of-the-art generative models for hypothesis generation in scientific discovery. GT4SD supports a variety of uses of generative models across material science and drug discovery, including molecule discovery and design based on properties related to target proteins, omic profiles, scaffold distances, binding energies and more.

Few-Shot Diffusion Models

Denoising diffusion probabilistic models (DDPM) are powerful hierarchical latent variable models with remarkable sample generation quality and training stability. These properties can be attributed to parameter sharing in the generative hierarchy, as well as a parameter-free diffusion-based inference procedure. In this paper, we present Few-Shot Diffusion Models (FSDM), a framework for few-shot generation leveraging conditional DDPMs. FSDMs are trained to adapt the generative process conditioned on a small set of images from a given class by aggregating image patch information using a set-based Vision Transformer (ViT). At test time, the model is able to generate samples from previously unseen classes conditioned on as few as 5 samples from that class. We empirically show that FSDM can perform few-shot generation and transfer to new datasets. We benchmark variants of our method on complex vision datasets for few-shot learning and compare to unconditional and conditional DDPM baselines. Additionally, we show how conditioning the model on patch-based input set information improves training convergence.

Hierarchical Few-Shot Generative Models

A few-shot generative model should be able to generate data from a distribution by only observing a limited set of examples. In few-shot learning the model is trained on data from many sets from different distributions sharing some underlying properties such as sets of characters from different alphabets or sets of images of different type objects. We study a latent variables approach that extends the Neural Statistician to a fully hierarchical approach with an attention-based point to set-level aggregation. We extend the previous work to iterative data sampling, likelihood-based model comparison, and adaptation-free out of distribution generalization. Our results show that the hierarchical formulation better captures the intrinsic variability within the sets in the small data regime. With this work we generalize deep latent variable approaches to few-shot learning, taking a step towards large-scale few-shot generation with a formulation that readily can work with current state-of-the-art deep generative models.