The discovery of novel materials and functional molecules can help to solve some of society’s most urgent challenges, ranging from efficient energy harvesting and storage to uncovering novel pharmaceutical drug candidates. Traditionally matter engineering–generally denoted as inverse design–was based massively on human intuition and high-throughput virtual screening. The last few years have seen the emergence of significant interest in computer-inspired designs based on evolutionary or deep learning methods. The major challenge here is that the standard strings molecular representation SMILES shows substantial weaknesses in that task because large fractions of strings do not correspond to valid molecules. Here, we solve this problem at a fundamental level and introduce SELFIES (SELF-referencIng Embedded Strings), a string-based representation of molecules which is 100% robust. Every SELFIES string corresponds to a valid molecule, and SELFIES can represent every molecule. SELFIES can be directly applied in arbitrary machine learning models without the adaptation of the models; each of the generated molecule candidates is valid. In our experiments, the model’s internal memory stores two orders of magnitude more diverse molecules than a similar test with SMILES. Furthermore, as all molecules are valid, it allows for explanation and interpretation of the internal working of the generative models.

Single photons with helical phase structures may carry a quantized amount of orbital angular momentum (OAM), and their entanglement is important for quantum information science and fundamental tests of quantum theory. Because there is no theoretical upper limit on how many quanta of OAM a single photon can carry, it is possible to create entanglement between two particles with an arbitrarily high difference in quantum number. By transferring polarization entanglement to OAM with an interferometric scheme, we generate and verify entanglement between two photons differing by 600 in quantum number. The only restrictive factors toward higher numbers are current technical limitations. We also experimentally demonstrate that the entanglement of very high OAM can improve the sensitivity of angular resolution in remote sensing.

Twisted photons can be used as alphabets to encode information beyond one bit per single photon. This ability offers great potential for quantum information tasks, as well as for the investigation of fundamental questions. In this review article, we give a brief overview of the theoretical differences between qubits and higher dimensional systems, qudits, in different quantum information scenarios. We then describe recent experimental developments in this field over the past three years. Finally, we summarize some important experimental and theoretical questions that might be beneficial to understand better in the near future.

How useful can machine learning be in a quantum laboratory? Here we raise the question of the potential of intelligent machines in the context of scientific research. A major motivation for the present work is the unknown reachability of various entanglement classes in quantum experiments. We investigate this question by using the projective simulation model, a physics-oriented approach to artificial intelligence. In our approach, the projective simulation system is challenged to design complex photonic quantum experiments that produce high-dimensional entangled multiphoton states, which are of high interest in modern quantum experiments. The artificial intelligence system learns to create a variety of entangled states, and improves the efficiency of their realization. In the process, the system autonomously (re)discovers experimental techniques which are only now becoming standard in modern quantum optical experiments -a trait which was not explicitly demanded from the system but emerged through the process of learning. Such features highlight the possibility that machines could have a significantly more creative role in future research.

Entangled quantum systems have properties that have fundamentally overthrown the classical worldview. Increasing the complexity of entangled states by expanding their dimensionality allows the implementation of novel fundamental tests of nature, and moreover also enables genuinely new protocols for quantum information processing. Here we present the creation of a (100 × 100)-dimensional entangled quantum system, using spatial modes of photons. For its verification we develop a novel nonlinear criterion which infers entanglement dimensionality of a global state by using only information about its subspace correlations. This allows very practical experimental implementation as well as highly efficient extraction of entanglement dimensionality information. Applications in quantum cryptography and other protocols are very promising.photonic spatial modes | quantum optics | Schmidt rank | entanglement witness Q uantum entanglement of distant particles leads to correlations that cannot be explained in a local realistic way (1-3). To obtain a deeper understanding of entanglement itself, as well as its application in various quantum information tasks, increasing the complexity of entangled systems is important. Essentially, this can be done in two ways. The first method is to increase the number of particles involved in the entanglement (4). The alternative method is to increase the entanglement dimensionality of a system.Here we focus on the latter one, namely on the dimension of the entanglement. The text is structured as follows. After a short review of properties and previous experiments, we present a unique method to verify high-dimensional entanglement. Then we show how we experimentally create our high-dimensional two-photon entangled state. We analyze this state with our method and verify a 100 × 100-dimensional entangled quantum system. We conclude with a short outlook to potential future investigations.High-dimensional entanglement provides a higher information density than conventional two-dimensional (qubit) entangled states, which has important advantages in quantum communication. First, it can be used to increase the channel capacity via superdense coding (5). Second, high-dimensional entanglement enables the implementation of quantum communication tasks in regimes where mere qubit entanglement does not suffice. This involves situations with a high level of noise from the environment (6, 7), or quantum cryptographic systems where an eavesdropper has manipulated the random number generator involved (8). Moreover, the entangled dimensions of the whole Hilbert space also play a very interesting role in quantum computation: high-dimensional systems can be used to simplify the implementation of quantum logic (9). Furthermore, it has been found recently (10) that any continuous measure of entanglement (such as concurrence, entanglement of formation, or negativity) can be very small, while the quantum system still permits an exponential computation speedup over classical machines. This is not the case for the dim...

Transverse spatial modes of light offer a large state-space with interesting physical properties. For exploiting these special modes in future long-distance experiments, the modes will have to be transmitted over turbulent free-space links. Numerous recent lab-scale experiments have found significant degradation in the mode quality after transmission through simulated turbulence and consecutive coherent detection. Here, we experimentally analyze the transmission of one prominent class of spatial modes-orbital-angular momentum (OAM) modes-through 3 km of strong turbulence over the city of Vienna. Instead of performing a coherent phase-dependent measurement, we employ an incoherent detection scheme, which relies on the unambiguous intensity patterns of the different spatial modes. We use a pattern recognition algorithm (an artificial neural network) to identify the characteristic mode patterns displayed on a screen at the receiver. We were able to distinguish between 16 different OAM mode superpositions with only a ∼1.7% error rate and to use them to encode and transmit small grayscale images. Moreover, we found that the relative phase of the superposition modes is not affected by the atmosphere, establishing the feasibility for performing long-distance quantum experiments with the OAM of photons. Our detection method works for other classes of spatial modes with Content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. unambiguous intensity patterns as well, and can be further improved by modern techniques of pattern recognition.The angular momentum of photons consists of two different components. The first one is the spin angular momentum (SAM), which defines the polarization of photons. The second component is the orbital angular momentum (OAM), which corresponds to the spatial phase distribution of the photon. Both components have been used extensively in optical experiments at the lab-scale. Furthermore, polarization has been successfully used in quantum experiments over free-space links on the order of 100 kilometers [1][2][3]. The polarization of a photon, while being easily controllable and immune to atmospherical influences, resides in a two-dimensional state-space. This places an inherent limit on how much information one can send per photon. As a consequence, it sets a tight bound on how much error a quantum key distribution (QKD) system that uses such encoding can tolerate [4,5]. An alternate way to encode information is in the OAM degree-of-freedom of a photon, which offers a theoretically unbounded number of discrete levels [6,7] and is able to improve classical [8-10] communication as well as quantum communication [11,12]. Light carrying OAM has a 'twisted' or helical wave front with an azimuthal phase that varies from 0 to 2 πℓ. The integer ℓ stands for the topological charge or helicity, and ℓℏ is the OAM of the photon [13].T...

Quantum mechanics predicts a number of, at first sight, counterintuitive phenomena. It therefore remains a question whether our intuition is the best way to find new experiments. Here, we report the development of the computer algorithm Melvin which is able to find new experimental implementations for the creation and manipulation of complex quantum states. Indeed, the discovered experiments extensively use unfamiliar and asymmetric techniques which are challenging to understand intuitively. The results range from the first implementation of a high-dimensional Greenberger-Horne-Zeilinger state, to a vast variety of experiments for asymmetrically entangled quantum states-a feature that can only exist when both the number of involved parties and dimensions is larger than 2. Additionally, new types of high-dimensional transformations are found that perform cyclic operations. Melvin autonomously learns from solutions for simpler systems, which significantly speeds up the discovery rate of more complex experiments. The ability to automate the design of a quantum experiment can be applied to many quantum systems and allows the physical realization of quantum states previously thought of only on paper.

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