We report a methodology using machine learning to capture chemical intuition from a set of (partially) failed attempts to synthesize a metal organic framework. We define chemical intuition as the collection of unwritten guidelines used by synthetic chemists to find the right synthesis conditions. As (partially) failed experiments usually remain unreported, we have reconstructed a typical track of failed experiments in a successful search for finding the optimal synthesis conditions that yields HKUST-1 with the highest surface area reported to date. We illustrate the importance of quantifying this chemical intuition for the synthesis of novel materials.

Tree neighbourhood modelling has significantly contributed to our understanding of the mechanisms structuring communities. Investigations into the impact of neighbouring crowding on tree performance have generally been conducted at local scales, missing important regional-scale context such as the suitability of the climate for each species. Favourable climates may enhance tree performance, but this may come at the cost of increased neighbourhood crowding and competition negatively impacting survival and growth. Through the synthesis of continental-scale forest inventory and trait datasets from the northeast USA and Puerto Rico we present an analytical approach that elucidates the important interactions between local competitive and regional climatic contexts. Our results show strong asymmetries in competitive interactions and significant niche differences that are dependent on habitat suitability. The strong interaction between local neighbourhood and regional climate highlights the need for models that consider the interaction between these two processes that have been previously ignored.

Under the direction and funding of the National Cooperative Mapping Program with guidance and encouragement from the United States Geological Survey (USGS), a digital database of three-dimensional (3D) vector data, displayed as two-dimensional (2D) data-extent bounding polygons. This geodatabase is to act as a virtual and digital inventory of 3D structure contour and isopach vector data for the USGS National Geologic Synthesis (NGS) team. This data will be available visually through a USGS web application and can be queried using complimentary nonspatial tables associated with each data harboring polygon. This initial publication contains 60 datasets collected directly from USGS specific publications and federal repositories. Further publications of dataset collections in versioned releases will be annotated in additional appendices, respectfully. These datasets can be identified from their specific version through their nonspatial tables. This digital dataset contains spatial extents of the 2D geologic vector data as polygon features that are attributed with unique identifiers that link the spatial data to nonspatial tables that define the data sources used and describe various aspects of each published model. The nonspatial DataSources table includes full citation and URL address for both published model reports, any digital model data released as a separate publication, and input type of vector data, using several classification schemes. A tabular glossary defines terms used in the dataset. A tabular data dictionary describes the entity and attribute information for all attributes of the geospatial data and the accompanying nonspatial tables.

1. Applied ecological research is increasingly inspired by the Open Science movement. However, new challenges about how we define our science when biodiversity data is being shared and re-used are not solved. Among these challenges is the risk associated with blurring the distinction between research that mainly seeks to explore patterns with no a-priori articulated hypotheses (exploratory research), and research that explicitly tests a-priori formulated hypotheses (confirmatory research).

2. A rapid screening of a random selection of peer-reviewed articles suggests that neither experimental protocols nor hypothesis-testing sensu stricto are common in applied ecological research. In addition, most experiments are carried out on small spatial scales, which contrast with current global policy needs and research trends towards addressing large spatial and temporal scales. This latter trend make it unfeasible for policy to rely mainly on insights gained from experimental research.

3. To solve fundamental local, regional and global societal challenges, we need both exploratory and confirmatory research, and the fundamental (but different) role that hypothesis-testing and prediction play in applied ecological research should be revaluated.

4. A clearer distinction between exploratory and confirmatory research could be facilitated by allocating journal sections to different types of research; embracing new tools offered by the open science era, such as pre-registration of hypothesis; establishing new systems where post-hoc hypotheses emerging through exploration can also be registered for later testing; and more broad adoption of causal inference methods that foster more structured testing of hypotheses about causal mechanisms from observational biodiversity data.

5. Synthesis and applications. To gain the full benefits from the open science era, researchers, funding bodies and journal editors should explicitly consider incentives that encourage openness about methods and approaches, as well as value the full plurality of scientific approaches needed to address questions in conservation science.

To date, no comprehensive phylogenetic analyses have been conducted in Orobanchaceae that include both a wide generic sampling and a large sampling of species. Here, we utilize a recently developed set of tools for synthesizing publicly available data, and apply these to assess where the gaps in our phylogenetic knowledge exist in the angiosperm clade Orobanchaceae. We then use the resulting timetree to investigate diversification dynamics in this clade of mostly parasitic plants. We used the PyPHLAWD pipeline and RAxML to assemble a supermatrix of >900 species and construct a comprehensive phylogenetic hypothesis of Orobanchaceae. Divergence times were estimated with penalized likelihood from a 'congruified' set of secondary calibrations, and diversification dynamics were investigated in both trait-independent and trait-dependent (parasitic habit) contexts with BAMM and HiSSE. We sampled 39.8% of described species from 80 of 108 genera, representing all eight primary clades of Orobanchaceae. Relationships and divergence time estimates were similar to previous, clade-specific studies; however, eight genera were recovered as non-monophyletic, and will require focused systematic attention. Ours is first Orobanchaceae wide study to use model based approach to assess diversification dynamics in the parasitic lineage. Our results reveal elevated diversification rates associated with hemiparasitic habit, and holoparasitic habit was revealed to be an absorbing state, meaning that lineages within Orobanchaceae tend towards a reduction in photosynthetic towards hemiparasitism and finally holoparasitism. Using a synthetic phylogenetic hypothesis in conjunction with a unified taxonomic framework, we are able to understand where our taxonomic and phylogenetic knowledge is incomplete or conflicting, and we predict that this approach will aid in identifying where to focus future systematic efforts in any clade of interest. For Orobanchaceae, our phylogeny reflects the most recent taxonomy, and provides a new, comprehensive temporal framework for the clade that can serve as a stepping-stone for future macroevolutionary studies.

Metabotropic glutamate (Glu) receptors (mGlu receptors) play a key role in modulating excitatory neurotransmission in the central nervous system (CNS). In this study, we report the structure-based design and pharmacological evaluation of densely functionalized, conformationally restricted glutamate analogue (1S,2S,3S)-2-((S)-amino(carboxy)methyl)-3-(carboxymethyl)cyclopropane-1-carboxylic acid (LBG30300). LBG30300 was synthesized in a stereocontrolled fashion in nine steps from a commercially available optically active epoxide. Functional characterization of all eight mGlu receptor subtypes showed that LBG30300 is a picomolar agonist at mGlu2 with excellent selectivity over mGlu3 and the other six mGlu receptor subtypes. Bioavailability studies on mice (IV administration) confirm CNS exposure, and an in silico study predicts a binding mode of LBG30300 which induces a flipping of Tyr144 to allow for a salt bridge interaction of the acetate group with Arg271. The Tyr144 residue now prevents Arg271 from interacting with Asp146, which is a residue of differentiation between mGlu2 and mGlu3 and thus could explain the observed subtype selectivity.

The structure-directing role of the inorganic secondary building unit (SBU) is key for determining the topology of metal–organic frameworks (MOFs). Here we show that organic building units relying on strong π interactions that are energetically competitive with the formation of common inorganic SBUs can also play a role in defining the topology. We demonstrate the importance of the organic SBU in the formation of Mg2H6(H3O)(TTFTB)3 (MIT-25), a mesoporous MOF with the new ssp topology. A delocalized electronic hole is critical in the stabilization of the TTF triad organic SBUs and exemplifies a design principle for future MOF synthesis.