Generative Chemical Language Models for Energetic Materials Discovery

The discovery of new energetic materials remains a pressing challenge hindered by limited availability of high-quality data. To address this, we have developed generative molecular language models that have been pretrained on extensive chemical data and then fine-tuned with curated energetic materials datasets. This transfer-learning strategy extends the chemical language model capabilities beyond the pharmacological space in which they have been predominantly developed, offering a framework applicable to other data-spare discovery problems. Furthermore, we discuss the benefits of fragment-based molecular encodings for chemical language models, in particular in constructing synthetically accessible structures. Together, these advances provide a foundation for accelerating the design of next-generation energetic materials with demanding performance requirements.

PtychoDV: Vision Transformer-Based Deep Unrolling Network for Ptychographic Image Reconstruction

Ptychography is an imaging technique that captures multiple overlapping snapshots of a sample, illuminated coherently by a moving localized probe. The image recovery from ptychographic data is generally achieved via an iterative algorithm that solves a nonlinear phase-field problem derived from measured diffraction patterns. However, these approaches have high computational cost. In this paper, we introduce PtychoDV, a novel deep model-based network designed for efficient, high-quality ptychographic image reconstruction. PtychoDV comprises a vision transformer that generates an initial image from the set of raw measurements, taking into consideration their mutual correlations. This is followed by a deep unrolling network that refines the initial image using learnable convolutional priors and the ptychography measurement model. Experimental results on simulated data demonstrate that PtychoDV is capable of outperforming existing deep learning methods for this problem, and significantly reduces computational cost compared to iterative methodologies, while maintaining competitive performance.

Reinforcement Learning for Block Decomposition of CAD Models

We present a novel AI-assisted method for decomposing (segmenting) planar CAD (computer-aided design) models into well shaped rectangular blocks as a proof-of-principle of a general decomposition method applicable to complex 2D and 3D CAD models. The decomposed blocks are required for generating good quality meshes (tilings of quadrilaterals or hexahedra) suitable for numerical simulations of physical systems governed by conservation laws. The problem of hexahedral mesh generation of general CAD models has vexed researchers for over 3 decades and analysts often spend more than 50% of the design-analysis cycle time decomposing complex models into simpler parts meshable by existing techniques. Our method uses reinforcement learning to train an agent to perform a series of optimal cuts on the CAD model that result in a good quality block decomposition. We show that the agent quickly learns an effective strategy for picking the location and direction of the cuts and maximizing its rewards as opposed to making random cuts. This paper is the first successful demonstration of an agent autonomously learning how to perform this block decomposition task effectively thereby holding the promise of a viable method to automate this challenging process.