Related papers: Support for Eschenmoser's Glyoxylate Scenario
We present a benchmark study of autonomous, chemical agents exhibiting associative learning of an environmental feature. Associative learning has been widely studied in cognitive science and artificial intelligence, but are most commonly…
Retrosynthesis is essential for designing synthetic pathways for complex molecules and can be revolutionized by AI to automate and accelerate chemical synthesis planning for drug discovery and materials science. Here, we propose a…
In this lecture I will introduce the concept of galactic chemical evolution, namely the study of how and where the chemical elements formed and how they were distributed in the stars and gas in galaxies. The main ingredients to build models…
Leveraging artificial intelligence for automatic retrosynthesis speeds up organic pathway planning in digital laboratories. However, existing deep learning approaches are unexplainable, like "black box" with few insights, notably limiting…
Understanding whether prebiotic molecules can endure and reform through the energetic stages of star formation is essential for tracing the continuity of interstellar chemistry toward life. Glycolamide, an isomer of glycine, was recently…
Retrosynthesis is the task of breaking down a chemical compound recursively step-by-step into molecular precursors until a set of commercially available molecules is found. Consequently, the goal is to provide a valid synthesis route for a…
A central idea in understanding brains and building artificial intelligence is that structure determines function. Yet, how the brain's complex structure arises from a limited set of genetic instructions remains a key question. The ultra…
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…
Glycosylation is a highly complex process to produce a diverse repertoire of cellular glycans that are attached to proteins and lipids. Glycans are involved in fundamental biological processes, including protein folding and clearance, cell…
The concept of (auto)catalytic systems has become a cornerstone in understanding evolutionary processes in various fields. The common ground is the observation that for the production of new species/goods/ideas/elements etc. the…
Chemical autoencoders are attractive models as they combine chemical space navigation with possibilities for de-novo molecule generation in areas of interest. This enables them to produce focused chemical libraries around a single lead…
An important transition after the origin of life was the first emergence of a Darwinian population, self-reproducing entities exhibiting differential reproduction, phenotypic variation, and inheritance of phenotypic traits. The simplest…
Modern scientific discovery faces growing challenges in integrating vast and heterogeneous knowledge critical to breakthroughs in biomedicine and drug development. Traditional hypothesis-driven research, though effective, is constrained by…
Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…
In recent years, deep learning has demonstrated promising results in de novo drug design. However, the proposed techniques still lack an efficient exploration of the large chemical space. Most of these methods explore a small fragment of…
Understanding what environmental conditions prevailed on early Earth during the Hadean eon, and how this set the stage for the origins of life, remains a challenge. Geologic processes such as serpentinization and bombardment by chondritic…
Cometary impacts have been invoked as an atmosphere-independent method of stockpiling hydrogen cyanide (HCN), a key prebiotic feedstock molecule, into environments favourable for the onset of prebiotic chemistry on the early Earth. This…
Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and transportation. In both of these areas, new electrochemical…
Selecting efficient multi-step synthetic routes is a central challenge in organic synthesis, particularly in medicinal and process chemistry, where route choice directly impacts feasibility, cost, and development efficiency. Data-driven…
Living systems have evolved to efficiently consume available energy sources using an elaborate circuitry of chemical reactions which, puzzlingly, bear a strict restriction to asymmetric chiral configurations. While autocatalysis is known to…