相关论文: Discovering novel ingredient pairings in molecular…

Interconnected ensembles of biological entities are perhaps some of the most complex systems that modern science has encountered so far. In particular, scientists have concentrated on understanding how the complexity of the interacting…

Protein structures can be studied as complex networks of interacting amino acids. We study proteins of different structural classes from the network perspective. Our results indicate that proteins, regardless of their structural class, show…

Diversity of food and its attributes represents the culinary habits of peoples from different countries. Thus, this paper addresses the problem of identifying food culture of people around the world and its flavor by classifying two main…

Deep Learning (DL) algorithms hold great promise for applications in the field of computational biophysics. In fact, the vast amount of available molecular structures, as well as their notable complexity, constitutes an ideal context in…

Reactions forming a pathway can be rewritten by making explicit the different molecular components involved in them. A molecular component represents a biological entity (e.g. a protein) in all its states (free, bound, degraded, etc.). In…

We define bipartite and monopartite relational networks of chemical elements and compounds using two different datasets of inorganic chemical and material compounds, as well as study their topology. We discover that the connectivity between…

Image-based dietary assessment refers to the process of determining what someone eats and how much energy and nutrients are consumed from visual data. Food classification is the first and most crucial step. Existing methods focus on…

Many neural nets appear to represent data as linear combinations of "feature vectors." Algorithms for discovering these vectors have seen impressive recent success. However, we argue that this success is incomplete without an understanding…

In this manuscript we propose, analyse, and discuss a possible new principle behind traditional cuisine: the Food-bridging hypothesis and its comparison with the food-pairing hypothesis using the same dataset and graphical models employed…

Image-to-recipe retrieval is a challenging vision-to-language task of significant practical value. The main challenge of the task lies in the ultra-high redundancy in the long recipe and the large variation reflected in both food item…

We discuss aspects of a promising top-down origin of flavor symmetries in particle physics. Modular transformations originating from string theory dualities are shown to play a crucial role. We introduce the notion of an "eclectic" flavor…

Here we address the challenge of profiling causal properties and tracking the transformation of chemical compounds from an algorithmic perspective. We explore the potential of applying a computational interventional calculus based on the…

In many networks, including networks of protein-protein interactions, interdisciplinary collaboration networks, and semantic networks, connections are established between nodes with complementary rather than similar properties. While…

High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large databases of structures and properties that result from…

Food retrieval is an important task to perform analysis of food-related information, where we are interested in retrieving relevant information about the queried food item such as ingredients, cooking instructions, etc. In this paper, we…

Direct computer vision based-nutrient content estimation is a demanding task, due to deformation and occlusions of ingredients, as well as high intra-class and low inter-class variability between meal classes. In order to tackle these…

Metabolism plays a central role in cell physiology because it provides the molecular machinery for growth. At the genome-scale, metabolism is made up of thousands of reactions interacting with one another. Untangling this complexity is key…

The de novo design of molecular structures using deep learning generative models introduces an encouraging solution to drug discovery in the face of the continuously increased cost of new drug development. From the generation of original…

Generative Flow Networks, or GFlowNets, offer a promising framework for molecular design, but their internal decision policies remain opaque. This limits adoption in drug discovery, where chemists require clear and interpretable rationales…

Culinary practices are influenced by climate, culture, history and geography. Molecular composition of recipes in a cuisine reveals patterns in food preferences. Indian cuisine encompasses a number of diverse sub-cuisines separated by…