Moussab/ORKG-training-evaluation-set huggingface dataset:
Research field: Machine Learning
Title: DEHB: Evolutionary Hyperband for Scalable, Robust and Efficient Hyperparameter Optimization
Abstract: Modern machine learning algorithms crucially rely on several design decisions to achieve strong performance, making the problem of Hyperparameter Optimization (HPO) more important than ever. Here, we combine the advantages of the popular bandit-based HPO method Hyperband (HB) and the evolutionary search approach of Differential Evolution (DE) to yield a new HPO method which we call DEHB. Comprehensive results on a very broad range of HPO problems, as well as a wide range of tabular benchmarks from neural architecture search, demonstrate that DEHB achieves strong performance far more robustly than all previous HPO methods we are aware of, especially for high-dimensional problems with discrete input dimensions. For example, DEHB is up to 1000x faster than random search. It is also efficient in computational time, conceptually simple and easy to implement, positioning it well to become a new default HPO method.
Extracted statement — keywords: DEHB
Research field: Machine Learning
Title: DEHB: Evolutionary Hyperband for Scalable, Robust and Efficient Hyperparameter Optimization
Abstract: Modern machine learning algorithms crucially rely on several design decisions to achieve strong performance, making the problem of Hyperparameter Optimization (HPO) more important than ever. Here, we combine the advantages of the popular bandit-based HPO method Hyperband (HB) and the evolutionary search approach of Differential Evolution (DE) to yield a new HPO method which we call DEHB. Comprehensive results on a very broad range of HPO problems, as well as a wide range of tabular benchmarks from neural architecture search, demonstrate that DEHB achieves strong performance far more robustly than all previous HPO methods we are aware of, especially for high-dimensional problems with discrete input dimensions. For example, DEHB is up to 1000x faster than random search. It is also efficient in computational time, conceptually simple and easy to implement, positioning it well to become a new default HPO method.
Extracted statement — keywords: HPO
Research field: Machine Learning
Title: OWL2Vec*: Embedding of OWL Ontologies
Abstract: Abstract Semantic embedding of knowledge graphs has been widely studied and used for prediction and statistical analysis tasks across various domains such as Natural Language Processing and the Semantic Web. However, less attention has been paid to developing robust methods for embedding OWL (Web Ontology Language) ontologies, which contain richer semantic information than plain knowledge graphs, and have been widely adopted in domains such as bioinformatics. In this paper, we propose a random walk and word embedding based ontology embedding method named , which encodes the semantics of an OWL ontology by taking into account its graph structure, lexical information and logical constructors. Our empirical evaluation with three real world datasets suggests that benefits from these three different aspects of an ontology in class membership prediction and class subsumption prediction tasks. Furthermore, often significantly outperforms the state-of-the-art methods in our experiments.
Extracted statement — Type of data: OWL
Research field: Machine Learning
Title: Bio-joie: Joint representation learning of biological knowledge bases
Abstract: The widespread of Coronavirus has led to a worldwide pandemic with a high mortality rate. Currently, the knowledge accumulated from different studies about this virus is very limited. Leveraging a wide-range of biological knowledge, such as gene on-tology and protein-protein interaction (PPI) networks from other closely related species presents a vital approach to infer the molecular impact of a new species. In this paper, we propose the transferred multi-relational embedding model Bio-JOIE to capture the knowledge of gene ontology and PPI networks, which demonstrates superb capability in modeling the SARS-CoV-2-human protein interactions. Bio-JOIE jointly trains two model components. The knowledge model encodes the relational facts from the protein and GO domains into separated embedding spaces, using a hierarchy-aware encoding technique employed for the GO terms. On top of that, the transfer model learns a non-linear transformation to transfer the knowledge of PPIs and gene ontology annotations across their embedding spaces. By leveraging only structured knowledge, Bio-JOIE significantly outperforms existing state-of-the-art methods in PPI type prediction on multiple species. Furthermore, we also demonstrate the potential of leveraging the learned representations on clustering proteins with enzymatic function into enzyme commission families. Finally, we show that Bio-JOIE can accurately identify PPIs between the SARS-CoV-2 proteins and human proteins, providing valuable insights for advancing research on this new disease.
Extracted statement — Type of data: OWL
Research field: Machine Learning
Title: Onto2vec: joint vector-based representation of biological entities and their ontology-based annotations
Abstract: Motivation Biological knowledge is widely represented in the form of ontology‐based annotations: ontologies describe the phenomena assumed to exist within a domain, and the annotations associate a (kind of) biological entity with a set of phenomena within the domain. The structure and information contained in ontologies and their annotations make them valuable for developing machine learning, data analysis and knowledge extraction algorithms; notably, semantic similarity is widely used to identify relations between biological entities, and ontology‐based annotations are frequently used as features in machine learning applications. Results We propose the Onto2Vec method, an approach to learn feature vectors for biological entities based on their annotations to biomedical ontologies. Our method can be applied to a wide range of bioinformatics research problems such as similarity‐based prediction of interactions between proteins, classification of interaction types using supervised learning, or clustering. To evaluate Onto2Vec, we use the gene ontology (GO) and jointly produce dense vector representations of proteins, the GO classes to which they are annotated, and the axioms in GO that constrain these classes. First, we demonstrate that Onto2Vec‐generated feature vectors can significantly improve prediction of protein‐protein interactions in human and yeast. We then illustrate how Onto2Vec representations provide the means for constructing data‐driven, trainable semantic similarity measures that can be used to identify particular relations between proteins. Finally, we use an unsupervised clustering approach to identify protein families based on their Enzyme Commission numbers. Our results demonstrate that Onto2Vec can generate high quality feature vectors from biological entities and ontologies. Onto2Vec has the potential to significantly outperform the state‐of‐the‐art in several predictive applications in which ontologies are involved. Availability and implementation https://github.com/bio‐ontology‐research‐group/onto2vec
Extracted statement — Type of data: OWL
Research field: Materials Chemistry
Title: π-Bridge-Independent 2-(Benzo[c][1,2,5]thiadiazol-4-ylmethylene)malononitrile-Substituted Nonfullerene Acceptors for Efficient Bulk Heterojunction Solar Cells
Abstract: Molecular acceptors are promising alternatives to fullerenes (e.g., PC61/71BM) in the fabrication of high-efficiency bulk-heterojunction (BHJ) solar cells. While solution-processed polymer–fullerene BHJ devices have recently met the 10% efficiency threshold, molecular acceptors have yet to prove comparably efficient with polymer donors. At this point in time, it is important to forge a better understanding of the design parameters that directly impact small-molecule (SM) acceptor performance in BHJ solar cells. In this report, we show that 2-(benzo[c][1,2,5]thiadiazol-4-ylmethylene)malononitrile (BM)-terminated SM acceptors can achieve efficiencies as high as 5.3% in BHJ solar cells with the polymer donor PCE10. Through systematic device optimization and characterization studies, we find that the nonfullerene analogues (FBM, CBM, and CDTBM) all perform comparably well, independent of the molecular structure and electronics of the π-bridge that links the two electron-deficient BM end groups. With estimated...
Extracted statement — Acceptor: CBM
Research field: Materials Chemistry
Title: π-Bridge-Independent 2-(Benzo[c][1,2,5]thiadiazol-4-ylmethylene)malononitrile-Substituted Nonfullerene Acceptors for Efficient Bulk Heterojunction Solar Cells
Abstract: Molecular acceptors are promising alternatives to fullerenes (e.g., PC61/71BM) in the fabrication of high-efficiency bulk-heterojunction (BHJ) solar cells. While solution-processed polymer–fullerene BHJ devices have recently met the 10% efficiency threshold, molecular acceptors have yet to prove comparably efficient with polymer donors. At this point in time, it is important to forge a better understanding of the design parameters that directly impact small-molecule (SM) acceptor performance in BHJ solar cells. In this report, we show that 2-(benzo[c][1,2,5]thiadiazol-4-ylmethylene)malononitrile (BM)-terminated SM acceptors can achieve efficiencies as high as 5.3% in BHJ solar cells with the polymer donor PCE10. Through systematic device optimization and characterization studies, we find that the nonfullerene analogues (FBM, CBM, and CDTBM) all perform comparably well, independent of the molecular structure and electronics of the π-bridge that links the two electron-deficient BM end groups. With estimated...
Extracted statement — Acceptor: CDTBM
Research field: Materials Chemistry
Title: A simple small molecule as an acceptor for fullerene-free organic solar cells with efficiency near 8%
Abstract: A simple small molecule acceptor named DICTF, with fluorene as the central block and 2-(2,3-dihydro-3-oxo-1H-inden-1-ylidene)propanedinitrile as the end-capping groups, has been designed for fullerene-free organic solar cells. The new molecule was synthesized from widely available and inexpensive commercial materials in only three steps with a high overall yield of ∼60%. Fullerene-free organic solar cells with DICTF as the acceptor material provide a high PCE of 7.93%.
Extracted statement — Acceptor: DICTF
Research field: Materials Chemistry
Title: π-Bridge-Independent 2-(Benzo[c][1,2,5]thiadiazol-4-ylmethylene)malononitrile-Substituted Nonfullerene Acceptors for Efficient Bulk Heterojunction Solar Cells
Abstract: Molecular acceptors are promising alternatives to fullerenes (e.g., PC61/71BM) in the fabrication of high-efficiency bulk-heterojunction (BHJ) solar cells. While solution-processed polymer–fullerene BHJ devices have recently met the 10% efficiency threshold, molecular acceptors have yet to prove comparably efficient with polymer donors. At this point in time, it is important to forge a better understanding of the design parameters that directly impact small-molecule (SM) acceptor performance in BHJ solar cells. In this report, we show that 2-(benzo[c][1,2,5]thiadiazol-4-ylmethylene)malononitrile (BM)-terminated SM acceptors can achieve efficiencies as high as 5.3% in BHJ solar cells with the polymer donor PCE10. Through systematic device optimization and characterization studies, we find that the nonfullerene analogues (FBM, CBM, and CDTBM) all perform comparably well, independent of the molecular structure and electronics of the π-bridge that links the two electron-deficient BM end groups. With estimated...
Extracted statement — Acceptor: FBM
Research field: Materials Chemistry
Title: A Rhodanine Flanked Nonfullerene Acceptor for Solution-Processed Organic Photovoltaics
Abstract: A novel small molecule, FBR, bearing 3-ethylrhodanine flanking groups was synthesized as a nonfullerene electron acceptor for solution-processed bulk heterojunction organic photovoltaics (OPV). A straightforward synthesis route was employed, offering the potential for large scale preparation of this material. Inverted OPV devices employing poly(3-hexylthiophene) (P3HT) as the donor polymer and FBR as the acceptor gave power conversion efficiencies (PCE) up to 4.1%. Transient and steady state optical spectroscopies indicated efficient, ultrafast charge generation and efficient photocurrent generation from both donor and acceptor. Ultrafast transient absorption spectroscopy was used to investigate polaron generation efficiency as well as recombination dynamics. It was determined that the P3HT:FBR blend is highly intermixed, leading to increased charge generation relative to comparative devices with P3HT:PC60BM, but also faster recombination due to a nonideal morphology in which, in contrast to P3HT:PC60BM devices, the acceptor does not aggregate enough to create appropriate percolation pathways that prevent fast nongeminate recombination. Despite this nonoptimal morphology the P3HT:FBR devices exhibit better performance than P3HT:PC60BM devices, used as control, demonstrating that this acceptor shows great promise for further optimization.
Extracted statement — Acceptor: FBR
Research field: Materials Chemistry
Title: Naphthodithiophene‐Based Nonfullerene Acceptor for High‐Performance Organic Photovoltaics: Effect of Extended Conjugation
Abstract: Naphtho[1,2‐b:5,6‐b′]dithiophene is extended to a fused octacyclic building block, which is end capped by strong electron‐withdrawing 2‐(5,6‐difluoro‐3‐oxo‐2,3‐dihydro‐1H‐inden‐1‐ylidene)malononitrile to yield a fused‐ring electron acceptor (IOIC2) for organic solar cells (OSCs). Relative to naphthalene‐based IHIC2, naphthodithiophene‐based IOIC2 with a larger π‐conjugation and a stronger electron‐donating core shows a higher lowest unoccupied molecular orbital energy level (IOIC2: −3.78 eV vs IHIC2: −3.86 eV), broader absorption with a smaller optical bandgap (IOIC2: 1.55 eV vs IHIC2: 1.66 eV), and a higher electron mobility (IOIC2: 1.0 × 10−3 cm2 V−1 s−1 vs IHIC2: 5.0 × 10−4 cm2 V−1 s−1). Thus, IOIC2‐based OSCs show higher values in open‐circuit voltage, short‐circuit current density, fill factor, and thereby much higher power conversion efficiency (PCE) values than those of the IHIC2‐based counterpart. In particular, as‐cast OSCs based on FTAZ: IOIC2 yield PCEs of up to 11.2%, higher than that of the control devices based on FTAZ: IHIC2 (7.45%). Furthermore, by using 0.2% 1,8‐diiodooctane as the processing additive, a PCE of 12.3% is achieved from the FTAZ:IOIC2‐based devices, higher than that of the FTAZ:IHIC2‐based devices (7.31%). These results indicate that incorporating extended conjugation into the electron‐donating fused‐ring units in nonfullerene acceptors is a promising strategy for designing high‐performance electron acceptors.
Extracted statement — Donor: FTAZ
Research field: Materials Chemistry
Title: High-performance fullerene-free polymer solar cells with 6.31% efficiency
Abstract: <p>A nonfullerene electron acceptor (IEIC) based on indaceno[1,2-<italic>b</italic>:5,6-<italic>b</italic>′]dithiophene and 2-(3-oxo-2,3-dihydroinden-1-ylidene)malononitrile was designed and synthesized, and fullerene-free polymer solar cells based on the IEIC acceptor showed power conversion efficiencies of up to 6.31%.</p>
Extracted statement — Acceptor: IEIC
Research field: Materials Chemistry
Title: Fused Hexacyclic Nonfullerene Acceptor with Strong Near‐Infrared Absorption for Semitransparent Organic Solar Cells with 9.77% Efficiency
Abstract: A fused hexacyclic electron acceptor, IHIC, based on strong electron‐donating group dithienocyclopentathieno[3,2‐b]thiophene flanked by strong electron‐withdrawing group 1,1‐dicyanomethylene‐3‐indanone, is designed, synthesized, and applied in semitransparent organic solar cells (ST‐OSCs). IHIC exhibits strong near‐infrared absorption with extinction coefficients of up to 1.6 × 105m−1 cm−1, a narrow optical bandgap of 1.38 eV, and a high electron mobility of 2.4 × 10−3 cm2 V−1 s−1. The ST‐OSCs based on blends of a narrow‐bandgap polymer donor PTB7‐Th and narrow‐bandgap IHIC acceptor exhibit a champion power conversion efficiency of 9.77% with an average visible transmittance of 36% and excellent device stability; this efficiency is much higher than any single‐junction and tandem ST‐OSCs reported in the literature.
Extracted statement — Acceptor: IHIC
Research field: Materials Chemistry
Title: Push–Pull Type Non-Fullerene Acceptors for Polymer Solar Cells: Effect of the Donor Core
Abstract: There has been a growing interest in the design and synthesis of non-fullerene acceptors for organic solar cells that may overcome the drawbacks of the traditional fullerene-based acceptors. Herein, two novel push-pull (acceptor-donor-acceptor) type small-molecule acceptors, that is, ITDI and CDTDI, with indenothiophene and cyclopentadithiophene as the core units and 2-(3-oxo-2,3-dihydroinden-1-ylidene)malononitrile (INCN) as the end-capping units, are designed and synthesized for non-fullerene polymer solar cells (PSCs). After device optimization, PSCs based on ITDI exhibit good device performance with a power conversion efficiency (PCE) as high as 8.00%, outperforming the CDTDI-based counterparts fabricated under identical condition (2.75% PCE). We further discuss the performance of these non-fullerene PSCs by correlating the energy level and carrier mobility with the core of non-fullerene acceptors. These results demonstrate that indenothiophene is a promising electron-donating core for high-performance non-fullerene small-molecule acceptors.
Extracted statement — Acceptor: ITDI
Research field: Materials Chemistry
Title: A Twisted Thieno[3,4-b
]thiophene-Based Electron Acceptor Featuring a 14-π-Electron Indenoindene Core for High-Performance Organic Photovoltaics
Abstract: With an indenoindene core, a new thieno[3,4‐b]thiophene‐based small‐molecule electron acceptor, 2,2′‐((2Z,2′Z)‐((6,6′‐(5,5,10,10‐tetrakis(2‐ethylhexyl)‐5,10‐dihydroindeno[2,1‐a]indene‐2,7‐diyl)bis(2‐octylthieno[3,4‐b]thiophene‐6,4‐diyl))bis(methanylylidene))bis(5,6‐difluoro‐3‐oxo‐2,3‐dihydro‐1H‐indene‐2,1‐diylidene))dimalononitrile (NITI), is successfully designed and synthesized. Compared with 12‐π‐electron fluorene, a carbon‐bridged biphenylene with an axial symmetry, indenoindene, a carbon‐bridged E‐stilbene with a centrosymmetry, shows elongated π‐conjugation with 14 π‐electrons and one more sp3 carbon bridge, which may increase the tunability of electronic structure and film morphology. Despite its twisted molecular framework, NITI shows a low optical bandgap of 1.49 eV in thin film and a high molar extinction coefficient of 1.90 × 105m−1 cm−1 in solution. By matching NITI with a large‐bandgap polymer donor, an extraordinary power conversion efficiency of 12.74% is achieved, which is among the best performance so far reported for fullerene‐free organic photovoltaics and is inspiring for the design of new electron acceptors.
Extracted statement — Acceptor: NITI
Research field: Materials Chemistry
Title: Enhancing Performance of Nonfullerene Acceptors via Side‐Chain Conjugation Strategy
Abstract: A side‐chain conjugation strategy in the design of nonfullerene electron acceptors is proposed, with the design and synthesis of a side‐chain‐conjugated acceptor (ITIC2) based on a 4,8‐bis(5‐(2‐ethylhexyl)thiophen‐2‐yl)benzo[1,2‐b:4,5‐b′]di(cyclopenta‐dithiophene) electron‐donating core and 1,1‐dicyanomethylene‐3‐indanone electron‐withdrawing end groups. ITIC2 with the conjugated side chains exhibits an absorption peak at 714 nm, which redshifts 12 nm relative to ITIC1. The absorption extinction coefficient of ITIC2 is 2.7 × 105m−1 cm−1, higher than that of ITIC1 (1.5 × 105m−1 cm−1). ITIC2 exhibits slightly higher highest occupied molecular orbital (HOMO) (−5.43 eV) and lowest unoccupied molecular orbital (LUMO) (−3.80 eV) energy levels relative to ITIC1 (HOMO: −5.48 eV; LUMO: −3.84 eV), and higher electron mobility (1.3 × 10−3 cm2 V−1 s−1) than that of ITIC1 (9.6 × 10−4 cm2 V−1 s−1). The power conversion efficiency of ITIC2‐based organic solar cells is 11.0%, much higher than that of ITIC1‐based control devices (8.54%). Our results demonstrate that side‐chain conjugation can tune energy levels, enhance absorption, and electron mobility, and finally enhance photovoltaic performance of nonfullerene acceptors.
Extracted statement — Acceptor: ITIC2
Research field: Materials Chemistry
Title: High-Performance Electron Acceptor with Thienyl Side Chains for Organic Photovoltaics
Abstract: We develop an efficient fused-ring electron acceptor (ITIC-Th) based on indacenodithieno[3,2-b]thiophene core and thienyl side-chains for organic solar cells (OSCs). Relative to its counterpart with phenyl side-chains (ITIC), ITIC-Th shows lower energy levels (ITIC-Th: HOMO = -5.66 eV, LUMO = -3.93 eV; ITIC: HOMO = -5.48 eV, LUMO = -3.83 eV) due to the σ-inductive effect of thienyl side-chains, which can match with high-performance narrow-band-gap polymer donors and wide-band-gap polymer donors. ITIC-Th has higher electron mobility (6.1 × 10(-4) cm(2) V(-1) s(-1)) than ITIC (2.6 × 10(-4) cm(2) V(-1) s(-1)) due to enhanced intermolecular interaction induced by sulfur-sulfur interaction. We fabricate OSCs by blending ITIC-Th acceptor with two different low-band-gap and wide-band-gap polymer donors. In one case, a power conversion efficiency of 9.6% was observed, which rivals some of the highest efficiencies for single junction OSCs based on fullerene acceptors.
Extracted statement — Acceptor: ITIC-Th
Research field: Materials Chemistry
Title: Enhancing the Performance of Organic Solar Cells by Hierarchically Supramolecular Self-Assembly of Fused-Ring Electron Acceptors
Abstract: Three novel non-fullerene small molecular acceptors ITOIC, ITOIC-F, and ITOIC-2F were designed and synthesized with easy chemistry. The concept of supramolecular chemistry was successfully used in the molecular design, which includes noncovalently conformational locking (via intrasupramolecular interaction) to enhance the planarity of backbone and electrostatic interaction (intersupramolecular interaction) to enhance the π–π stacking of terminal groups. Fluorination can further strengthen the intersupramolecular electrostatic interaction of terminal groups. As expected, the designed acceptors exhibited excellent device performance when blended with polymer donor PBDB-T. In comparison with the parent acceptor molecule DC-IDT2T reported in the literature with a power conversion efficiency (PCE) of 3.93%, ITOIC with a planar structure exhibited a PCE of 8.87% and ITOIC-2F with a planar structure and enhanced electrostatic interaction showed a quite impressive PCE of 12.17%. Our result demonstrates the import...
Extracted statement — Acceptor: ITOIC-2F
Research field: Materials Chemistry
Title: Nonfullerene Polymer Solar Cells Based on a Main-Chain Twisted Low-Bandgap Acceptor with Power Conversion Efficiency of 13.2%
Abstract: A new acceptor–donor–acceptor-structured nonfullerene acceptor, 2,2′-((2Z,2′Z)-(((4,4,9,9-tetrakis(4-hexylphenyl)-4,9-dihydro-s-indaceno[1,2-b:5,6-b′]dithiophene-2,7-diyl)bis(4-((2-ethylhexyl)oxy)thiophene-4,3-diyl))bis(methanylylidene))bis(5,6-difluoro-3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile (i-IEICO-4F), is designed and synthesized via main-chain substituting position modification of 2-(5,6-difluoro-3-oxo-2,3-dihydro-1H-indene-2,1-diylidene)dimalononitrile. Unlike its planar analogue IEICO-4F with strong absorption in the near-infrared region, i-IEICO-4F exhibits a twisted main-chain configuration, resulting in 164 nm blue shifts and leading to complementary absorption with the wide-bandgap polymer (J52). A high solution molar extinction coefficient of 2.41 × 105 M–1 cm–1, and sufficiently high energy of charge-transfer excitons of 1.15 eV in a J52:i-IEICO-4F blend were observed, in comparison with those of 2.26 × 105 M–1 cm–1 and 1.08 eV for IEICO-4F. A power conversion efficiency of...
Extracted statement — Donor: J52