Extracting Molecular Properties from Natural Language with Multimodal Contrastive Learning

Deep learning in computational biochemistry has traditionally focused on molecular graphs neural representations; however, recent advances in language models highlight how much scientific knowledge is encoded in text. To bridge these two modalities, we investigate how molecular property information can be transferred from natural language to graph representations. We study property prediction performance gains after using contrastive learning to align neural graph representations with representations of textual descriptions of their characteristics. We implement neural relevance scoring strategies to improve text retrieval, introduce a novel chemically-valid molecular graph augmentation strategy inspired by organic reactions, and demonstrate improved performance on downstream MoleculeNet property classification tasks. We achieve a +4.26% AUROC gain versus models pre-trained on the graph modality alone, and a +1.54% gain compared to recently proposed molecular graph/text contrastively trained MoMu model (Su et al. 2022).Comment: 2023 ICML Workshop on Computational Biolog

Invalid Logic, Equivalent Gains: The Bizarreness of Reasoning in Language Model Prompting

Language models can be prompted to reason through problems in a manner that significantly improves performance. However, \textit{why} such prompting improves performance is unclear. Recent work showed that using logically \textit{invalid} Chain-of-Thought (CoT) prompting improves performance almost as much as logically \textit{valid} CoT prompting, and that editing CoT prompts to replace problem-specific information with abstract information or out-of-distribution information typically doesn't harm performance. Critics have responded that these findings are based on too few and too easily solved tasks to draw meaningful conclusions. To resolve this dispute, we test whether logically invalid CoT prompts offer the same level of performance gains as logically valid prompts on the hardest tasks in the BIG-Bench benchmark, termed BIG-Bench Hard (BBH). We find that the logically \textit{invalid} reasoning prompts do indeed achieve similar performance gains on BBH tasks as logically valid reasoning prompts. We also discover that some CoT prompts used by previous works contain logical errors. This suggests that covariates beyond logically valid reasoning are responsible for performance improvements.Comment: ICML 2023 Workshop: Knowledge and Logical Reasoning in the Era of Data-driven Learnin

Transport Study of Charge Carrier Scattering in Monolayer WSe2_2

Employing flux-grown single crystal WSe$_2$, we report charge carrier scattering behaviors measured in $h$-BN encapsulated monolayer field effect transistors. We perform quantum transport measurements across various hole densities and temperatures and observe a non-monotonic change of transport mobility $\mu$ as a function of hole density in the degenerately doped sample. This unusual behavior can be explained by energy dependent scattering amplitude of strong defects calculated using the T-matrix approximation. Utilizing long mean-free path ($>$500 nm), we demonstrate the high quality of our electronic devices by showing quantized conductance steps from an electrostatically-defined quantum point contact. Our results show the potential for creating ultra-high quality quantum optoelectronic devices based on atomically thin semiconductors.Comment: 6 pages, 4 figure

Controlled interlayer exciton ionization in an electrostatic trap in atomically thin heterostructures.

Atomically thin semiconductor heterostructures provide a two-dimensional (2D) device platform for creating high densities of cold, controllable excitons. Interlayer excitons (IEs), bound electrons and holes localized to separate 2D quantum well layers, have permanent out-of-plane dipole moments and long lifetimes, allowing their spatial distribution to be tuned on demand. Here, we employ electrostatic gates to trap IEs and control their density. By electrically modulating the IE Stark shift, electron-hole pair concentrations above 2 × 1012 cm-2 can be achieved. At this high IE density, we observe an exponentially increasing linewidth broadening indicative of an IE ionization transition, independent of the trap depth. This runaway threshold remains constant at low temperatures, but increases above 20 K, consistent with the quantum dissociation of a degenerate IE gas. Our demonstration of the IE ionization in a tunable electrostatic trap represents an important step towards the realization of dipolar exciton condensates in solid-state optoelectronic devices

Controlled Interlayer Exciton Ionization in an Electrostatic Trap in Atomically Thin Heterostructures

Atomically thin semiconductor heterostructures provide a two-dimensional (2D) device platform for creating high densities of cold, controllable excitons. Interlayer excitons (IEs), bound electrons and holes localized to separate 2D quantum well layers, have permanent out-of-plane dipole moments and long lifetimes, allowing their spatial distribution to be tuned on demand. Here, we employ electrostatic gates to trap IEs and control their density. By electrically modulating the IE Stark shift, electron-hole pair concentrations above $2\times10^{12}$ cm$^{-2}$ can be achieved. At this high IE density, we observe an exponentially increasing linewidth broadening indicative of an IE ionization transition, independent of the trap depth. This runaway threshold remains constant at low temperatures, but increases above 20 K, consistent with the quantum dissociation of a degenerate IE gas. Our demonstration of the IE ionization in a tunable electrostatic trap represents an important step towards the realization of dipolar exciton condensates in solid-state optoelectronic devices.Comment: 14 pages, 4 main figures, 1 extended data figur

LOW-TEMPERATURE OHMIC CONTACT TO MONOLAYER MOS2 BY VAN DER WAALS BONDED CO/H-BN ELECTRODES

Monolayer MoS2, among many other transition metal dichalcogenides, holds great promise for future applications in nanoelectronics and optoelectronics due to its ultrathin nature, flexibility, sizable band gap, and unique spin-valley coupled physics. However, careful study of these properties at low temperature has been hindered by an inability to achieve lowerature Ohmic contacts to monolayer MoS2, particularly at low carrier densities. In this work, we report a new contact scheme that utilizes cobalt (Co) with a monolayer of hexagonal boron nitride (h-BN) that has the following two functions: modifies the work function of Co and acts as a tunneling barrier. We measure a flat-band Schottky barrier of 16 meV, which makes thin tunnel barriers upon doping the channels, and thus achieve low-T contact resistance of 3 kÎ.μm at a carrier density of 5.3 × 1012/cm2. This further allows us to observe Shubnikov-de Haas oscillations in monolayer MoS2 at much lower carrier densities compared to previous work. © 2017 American Chemical Societ

Guided Modes of Anisotropic van der Waals Materials Investigated by near-Field Scanning Optical Microscopy

Guided modes in nanometer thick anisotropic van der Waals materials are experimentally investigated and their refractive indices in visible wavelengths are extracted. Our method involves near-field scanning optical microscopy of waveguide (transverse electric) and surface plasmon polariton (transverse magnetic) modes in h-BN/SiO₂/Si and Ag/h-BN stacks, respectively. We determine the dispersion of these modes and use this relationship to extract anisotropic refractive indices of h-BN flakes. In the wavelength interval 550–700 nm, the in-plane and out-of-plane refractive indices are in the range 1.98–2.12 and 1.45–2.12, respectively. Our approach of using near-field scanning optical microscopy allows for the direct study of the interaction between light and two-dimensional van der Waals materials and heterostructures

Low-Temperature Ohmic Contact to Monolayer MoS₂ by van der Waals Bonded Co/<i>h</i>‑BN Electrodes

Monolayer MoS₂, among many other transition metal dichalcogenides, holds great promise for future applications in nanoelectronics and optoelectronics due to its ultrathin nature, flexibility, sizable band gap, and unique spin-valley coupled physics. However, careful study of these properties at low temperature has been hindered by an inability to achieve low-temperature Ohmic contacts to monolayer MoS₂, particularly at low carrier densities. In this work, we report a new contact scheme that utilizes cobalt (Co) with a monolayer of hexagonal boron nitride (h-BN) that has the following two functions: modifies the work function of Co and acts as a tunneling barrier. We measure a flat-band Schottky barrier of 16 meV, which makes thin tunnel barriers upon doping the channels, and thus achieve low-T contact resistance of 3 kΩ.μm at a carrier density of 5.3 × 10¹²/cm². This further allows us to observe Shubnikov–de Haas oscillations in monolayer MoS₂ at much lower carrier densities compared to previous work