相关论文: Implicitly Guided Design with PropEn: Match your D…

Discovering new physical products and processes often demands enormous experimentation and expensive simulation. To design a new product with certain target characteristics, an extensive search is performed in the design space by trying out…

The de novo design of ligand-binding proteins with tailored functions is essential for advancing biotechnology and molecular medicine, yet existing AI approaches are limited by scarce protein-ligand complex data. To circumvent this data…

Proteins perform critical processes in all living systems: converting solar energy into chemical energy, replicating DNA, as the basis of highly performant materials, sensing and much more. While an incredible range of functionality has…

Engineering design optimization requires an efficient combination of a 3D shape representation, an optimization algorithm, and a design performance evaluation method, which is often computationally expensive. We present a prompt evolution…

Current fine-grained classification research primarily focuses on fine-grained feature learning. However, in real-world scenarios, fine-grained data annotation is challenging, and the features and semantics are highly diverse and frequently…

The present study proposes a data-driven framework trained with high-fidelity simulation results to facilitate decision making for combustor designs. At its core is a surrogate model employing a machine-learning technique called kriging,…

Generative models in molecular design tend to be richly parameterized, data-hungry neural models, as they must create complex structured objects as outputs. Estimating such models from data may be challenging due to the lack of sufficient…

Providing user-understandable explanations to justify recommendations could help users better understand the recommended items, increase the system's ease of use, and gain users' trust. A typical approach to realize it is natural language…

Engineering new molecules with desirable functions and properties has the potential to extend our ability to engineer proteins beyond what nature has so far evolved. Advances in the so-called "de novo" design problem have recently been…

Discrete diffusion models generate sequences by iteratively denoising samples corrupted by categorical noise, offering an appealing alternative to autoregressive decoding for structured and symbolic generation. However, standard training…

While deep generative models show promise for learning inverse protein folding directly from data, the lack of publicly available structure-sequence pairings limits their generalization. Previous improvements and data augmentation efforts…

Recently, dataset-generation-based zero-shot learning has shown promising results by training a task-specific model with a dataset synthesized from large pre-trained language models (PLMs). The final task-specific model often achieves…

High-fidelity generative models are increasingly needed in privacy-sensitive scenarios, where access to data is severely restricted due to regulatory and copyright constraints. This scarcity hampers model development--ironically, in…

Independently trained machine learning models tend to learn similar features. Given an ensemble of independently trained models, this results in correlated predictions and common failure modes. Previous attempts focusing on decorrelation of…

We propose Gradient Informed Neural Networks (GradINNs), a methodology inspired by Physics Informed Neural Networks (PINNs) that can be used to efficiently approximate a wide range of physical systems for which the underlying governing…

Inverse design problems are common in engineering and materials science. The forward direction, i.e., computing output quantities from design parameters, typically requires running a numerical simulation, such as a FEM, as an intermediate…

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…

Most deep learning research has focused on developing new model and training procedures. On the other hand the training objective has usually been restricted to combinations of standard losses. When the objective aligns well with the…

For protein sequence datasets, unlabeled data has greatly outpaced labeled data due to the high cost of wet-lab characterization. Recent deep-learning approaches to protein prediction have shown that pre-training on unlabeled data can yield…

Data-driven design is making headway into a number of application areas, including protein, small-molecule, and materials engineering. The design goal is to construct an object with desired properties, such as a protein that binds to a…