相关论文: Accelerating Material Design with the Generative T…

Designing composite materials as per the application requirements is fundamentally a challenging and time consuming task. Here we report the development of a deep neural network based computational framework capable of solving the forward…

Diffusion models promise to accelerate material design by directly generating novel structures with desired properties, but existing approaches typically require expensive and substantial labeled data ($>$10,000) and lack adaptability. Here…

Pre-trained language models have achieved promising success in code retrieval tasks, where a natural language documentation query is given to find the most relevant existing code snippet. However, existing models focus only on optimizing…

Drug targets are the main focus of drug discovery due to their key role in disease pathogenesis. Computational approaches are widely applied to drug development because of the increasing availability of biological molecular datasets.…

Advances in generative artificial intelligence are transforming how metal-organic frameworks (MOFs) are designed and discovered. This Perspective introduces the shift from laborious enumeration of MOF candidates to generative approaches…

Materials language processing (MLP) is one of the key facilitators of materials science research, as it enables the extraction of structured information from massive materials science literature. Prior works suggested high-performance MLP…

This paper investigates the intriguing question of whether we can create learning algorithms that automatically generate training data, learning environments, and curricula in order to help AI agents rapidly learn. We show that such…

The discovery of functional molecules is an expensive and time-consuming process, exemplified by the rising costs of small molecule therapeutic discovery. One class of techniques of growing interest for early-stage drug discovery is de novo…

Machine learning (ML)-accelerated discovery requires large amounts of high-fidelity data to reveal predictive structure-property relationships. For many properties of interest in materials discovery, the challenging nature and high cost of…

We present a simulation of various active learning strategies for the discovery of polymer solar cell donor/acceptor pairs using data extracted from the literature spanning $\sim$20 years by a natural language processing pipeline. While…

Drug discovery aims at designing novel molecules with specific desired properties for clinical trials. Over past decades, drug discovery and development have been a costly and time consuming process. Driven by big chemical data and AI, deep…

We introduce SciWING, an open-source software toolkit which provides access to pre-trained models for scientific document processing tasks, inclusive of citation string parsing and logical structure recovery. SciWING enables researchers to…

The emergence of "big data" offers unprecedented opportunities for not only accelerating scientific advances but also enabling new modes of discovery. Scientific progress in many disciplines is increasingly enabled by our ability to examine…

Model explanation techniques play a critical role in understanding the source of a model's performance and making its decisions transparent. Here we investigate if explanation techniques can also be used as a mechanism for scientific…

Reconciling symbolic and distributed representations is a crucial challenge that can potentially resolve the limitations of current deep learning. Remarkable advances in this direction have been achieved recently via generative…

We present the Open MatSci ML Toolkit: a flexible, self-contained, and scalable Python-based framework to apply deep learning models and methods on scientific data with a specific focus on materials science and the OpenCatalyst Dataset. Our…

Generative Design (GD) has evolved as a transformative design approach, employing advanced algorithms and AI to create diverse and innovative solutions beyond traditional constraints. Despite its success, GD faces significant challenges…

Successful materials innovations can transform society. However, materials research often involves long timelines and low success probabilities, dissuading investors who have expectations of shorter times from bench to business. A…

Diffusion models have revolutionized generative AI, with their inherent capacity to generate highly realistic state-of-the-art synthetic data. However, these models employ an iterative denoising process over computationally intensive layers…

A generative modeling framework is proposed that combines diffusion models and manifold learning to efficiently sample data densities on manifolds. The approach utilizes Diffusion Maps to uncover possible low-dimensional underlying (latent)…