FLUXMATERIA — SOLVATION

Go beyond gas-phase approximations.

Real molecules exist in solution. Get solvation free energies, solvent-dependent property shifts, and formulation-relevant predictions.

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Capabilities

🌊

Solvation free energies

ΔG_solv predictions across common solvents

💊

Aqueous solubility

Intrinsic and pH-dependent solubility estimation

🔀

Partition coefficients

logP, logD predictions for distribution modeling

📊

Solvent effects

Property shifts between gas phase and solution

🧪

Formulation screening

Excipient compatibility and co-solvent selection

📈

Temperature dependence

Solubility curves and thermal stability in solution

Beyond gas-phase approximations

Why solution-phase predictions matter for real-world chemistry

Gas-phase only

  • Most predictions ignore solvent effects
  • pKa shifts not captured
  • Conformational changes in solution missed
  • Formulation failures discovered too late

FluxMateria Solvation

  • Explicit solvation free energy calculations
  • Solvent-dependent property predictions
  • pH and temperature effects modeled
  • Formulation-relevant screening from day one

Typical workflow

1

Input

Enter SMILES or upload structure

2

Select solvents

Choose from available solvent library

3

Set conditions

pH, temperature, ionic strength

4

Compute

Solvation free energies and properties

5

Compare

Rank solvents by target properties

6

Export

Formulation report with recommendations

Typical use cases

Formulation development

Screen solvent systems and excipients for optimal drug loading and stability.

Lead optimization

Improve aqueous solubility while maintaining potency — predict which modifications help.

Process chemistry

Select reaction solvents considering both reactivity and downstream processing.

Environmental fate

Estimate water/organic partitioning for environmental risk assessment.

Validated Results

ESOL benchmark validated — competitive with ML approaches

0.3295
MAE (kcal/mol, FreeSolv)
0.2732
MAE (kcal/mol, curated non-water subset holdout)
436
Large-scale non-water external cases
View explicit benchmark packet →

Currently in Beta

Explicit hydration benchmark packet is published for water. Native methanol, ethanol, acetonitrile, and DMSO carriers are published with curated external packets, a broader 436-case SolProp-enriched packet, and strict repeated-holdout coverage on the expanded corpus.

Beta includes:

  • ✓ Water hydration benchmark (0.3295 kcal/mol MAE, 642 external cases)
  • ✓ Curated non-water subset holdout (0.2732 kcal/mol MAE overall on the smaller packet)
  • ✓ Curated external non-water packets (194 total cases, 0.1428-0.1823 kcal/mol solvent MAE range)
  • ✓ Expanded strict non-water holdout (0.5422 kcal/mol MAE on 436 cases)
  • ✓ Large-scale non-water external packet (436 cases, 0.6155 kcal/mol weighted MAE)
  • ✓ logP / logD predictions
  • ✓ 30+ solvent library (protic, aprotic polar, nonpolar)
  • ○ Remaining non-water accuracy gap closure in ethanol and methanol edge families (in progress)
  • ○ Mixed solvent systems (planned)

Evaluate Solvation

See it in action

View solvation free energy predictions across multiple solvent systems with formulation guidance.

View Demo →

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We're looking for formulation and process chemistry partners to validate solvation predictions.

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