Related papers: Decoding the Molecular Universe -- Workshop Report
One-dimensional NMR spectroscopy is one of the most widely used techniques for the characterization of organic compounds and natural products. For molecules with up to 36 non-hydrogen atoms, the number of possible structures has been…
Molecular function is largely determined by structure. Accurately aligning molecular structure with natural language is therefore essential for enabling large language models (LLMs) to reason about downstream chemical tasks. However, the…
We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…
Molecular-scale computation is crucial for smart materials and nanoscale devices, yet creating single-molecule systems capable of complex computations remains challenging. We present a theoretical framework for a single-molecule computer…
Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science. Luckily, several promising and closely related neural network models invariant to molecular symmetries have already…
Unsupervised machine learning is widely used to mine large, unlabeled datasets to make data-driven discoveries in critical domains such as climate science, biomedicine, astronomy, chemistry, and more. However, despite its widespread…
In this paper, we address the problem of detecting small, dense, and overlapping objects, a major challenge in computer vision. Our focus is on reviewing proposed methods based on deep learning supervised approaches. We provide a detailed…
Molecular communication (MC) is a new communication engineering paradigm where molecules are employed as information carriers. MC systems are expected to enable new revolutionary applications such as sensing of target substances in…
With the transformative technologies and the rapidly changing global R&D landscape, the multimedia and multimodal community is now faced with many new opportunities and uncertainties. With the open source dissemination platform and…
Natural language is expected to be a key medium for various human-machine interactions in the era of large language models. When it comes to the biochemistry field, a series of tasks around molecules (e.g., property prediction, molecule…
We release Code World Model (CWM), a 32-billion-parameter open-weights LLM, to advance research on code generation with world models. To improve code understanding beyond what can be learned from training on static code alone, we mid-train…
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…
Natural Language Processing (NLP) is widely used to supply summarization ability from long context to structured information. However, extracting structured knowledge from scientific text by NLP models remains a challenge because of its…
Microplastics (MPs) are ubiquitous pollutants with demonstrated potential to impact ecosystems and human health. Their microscopic size complicates detection, classification, and removal, especially in biological and environmental samples.…
The World Wide Web (WWW) is a wonderful tool to provide users with documentation and tools that make the preparation and running of an experiment a little easier. We present a set of tools that allow one to estimate the activation of a…
Recent progress in self-supervised learning has resulted in models that are capable of extracting rich representations from image collections without requiring any explicit label supervision. However, to date the vast majority of these…
Quantum entanglement and nonlocality are foundational to quantum technologies, driving quantum computation, communication, and cryptography innovations. To benchmark the capabilities of these quantum techniques, efficient detection and…
Molecular science is governed by the dynamics of electrons, atomic nuclei, and their interaction with electromagnetic fields. A reliable physicochemical understanding of these processes is crucial for the design and synthesis of chemicals…
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic…
Molecular biology explains function of molecules by their geometrical and electronical structures that are mainly determined by utilization of quantum effects in chemistry. However, further quantum effects are not thought to play any…